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EBI Dbfetch

HEADER    IMMUNE SYSTEM                           07-AUG-08   3E3Q              
TITLE     STRUCTURE OF THE 3ALPHAM13 HIGH-AFFINITY MUTANT OF THE 2C             
TITLE    2 TCR IN COMPLEX WITH LD/QL9                                           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: H-2 CLASS I HISTOCOMPATIBILITY ANTIGEN, L-D                
COMPND   3 ALPHA CHAIN;                                                         
COMPND   4 CHAIN: A, B, c, H, L, P, U, Y;                                       
COMPND   5 FRAGMENT: UNP RESIDUES 25-199;                                       
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MUTATION: YES;                                                       
COMPND   8 MOL_ID: 2;                                                           
COMPND   9 MOLECULE: QL9 PEPTIDE;                                               
COMPND  10 CHAIN: Q, G, f, K, O, T, X, b;                                       
COMPND  11 ENGINEERED: YES;                                                     
COMPND  12 MOL_ID: 3;                                                           
COMPND  13 MOLECULE: T-CELL RECEPTOR ALPHA CHAIN V REGION PHDS58;               
COMPND  14 CHAIN: D, C, d, I, M, R, V, Z;                                       
COMPND  15 ENGINEERED: YES;                                                     
COMPND  16 MUTATION: YES;                                                       
COMPND  17 MOL_ID: 4;                                                           
COMPND  18 MOLECULE: TCR BETA CHAIN;                                            
COMPND  19 CHAIN: E, F, e, J, N, S, W, a;                                       
COMPND  20 ENGINEERED: YES;                                                     
COMPND  21 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE   3 ORGANISM_COMMON: MOUSE;                                              
SOURCE   4 ORGANISM_TAXID: 10090;                                               
SOURCE   5 GENE: H2-L;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PET28A;                               
SOURCE  10 MOL_ID: 2;                                                           
SOURCE  11 SYNTHETIC: YES;                                                      
SOURCE  12 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN MOUSE;              
SOURCE  13 MOL_ID: 3;                                                           
SOURCE  14 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE  15 ORGANISM_COMMON: MOUSE;                                              
SOURCE  16 ORGANISM_TAXID: 10090;                                               
SOURCE  17 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  18 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  19 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE  20 EXPRESSION_SYSTEM_VECTOR_TYPE: PET22B;                               
SOURCE  21 MOL_ID: 4;                                                           
SOURCE  22 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE  23 ORGANISM_TAXID: 10090;                                               
SOURCE  24 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  25 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  26 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE  27 EXPRESSION_SYSTEM_VECTOR_TYPE: PET22B                                
KEYWDS    TCR, MHC, HIGH AFFINITY, CROSS REACTIVITY, GLYCOPROTEIN,              
KEYWDS   2 IMMUNE RESPONSE, MEMBRANE, MHC I, PHOSPHOPROTEIN,                    
KEYWDS   3 TRANSMEMBRANE, IMMUNOGLOBULIN DOMAIN, RECEPTOR, IMMUNE               
KEYWDS   4 SYSTEM                                                               
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    L.A.COLF,K.C.GARCIA                                                   
REVDAT   2   24-FEB-09 3E3Q    1       VERSN                                    
REVDAT   1   04-NOV-08 3E3Q    0                                                
JRNL        AUTH   L.L.JONES,L.A.COLF,J.D.STONE,K.C.GARCIA,D.M.KRANZ            
JRNL        TITL   DISTINCT CDR3 CONFORMATIONS IN TCRS DETERMINE THE            
JRNL        TITL 2 LEVEL OF CROSS-REACTIVITY FOR DIVERSE ANTIGENS,              
JRNL        TITL 3 BUT NOT THE DOCKING ORIENTATION.                             
JRNL        REF    J.IMMUNOL.                    V. 181  6255 2008              
JRNL        REFN                   ISSN 0022-1767                               
JRNL        PMID   18941216                                                     
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.95 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,             
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : NULL                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.95                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 41.52                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 97.4                           
REMARK   3   NUMBER OF REFLECTIONS             : 93313                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : 5%                              
REMARK   3   R VALUE            (WORKING SET) : 0.250                           
REMARK   3   FREE R VALUE                     : 0.275                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.900                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 4687                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 25808                                   
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 0                                       
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 47.95                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 5.95900                                              
REMARK   3    B22 (A**2) : 1.01700                                              
REMARK   3    B33 (A**2) : -6.97600                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.008                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.47                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 1.248 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 2.203 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 1.747 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 2.804 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : NULL                                                 
REMARK   3   BSOL        : 23.07                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : CNS_TOPPAR:PROTEIN_REP.PARAM                   
REMARK   3  PARAMETER FILE  2  : CNS_TOPPAR:DNA-RNA_REP.PARAM                   
REMARK   3  PARAMETER FILE  3  : CNS_TOPPAR:WATER_REP.PARAM                     
REMARK   3  PARAMETER FILE  4  : CNS_TOPPAR:ION.PARAM                           
REMARK   3  PARAMETER FILE  5  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : CNS_TOPPAR:PROTEIN.TOP                         
REMARK   3  TOPOLOGY FILE  2   : CNS_TOPPAR:DNA-RNA.TOP                         
REMARK   3  TOPOLOGY FILE  3   : CNS_TOPPAR:WATER.TOP                           
REMARK   3  TOPOLOGY FILE  4   : CNS_TOPPAR:ION.TOP                             
REMARK   3  TOPOLOGY FILE  5   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 3E3Q COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-AUG-08.                  
REMARK 100 THE RCSB ID CODE IS RCSB048836.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 30-JAN-07                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : SSRL                               
REMARK 200  BEAMLINE                       : BL11-1                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0                                
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARMOSAIC 325 MM CCD               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 93313                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.950                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 97.4                               
REMARK 200  DATA REDUNDANCY                : 4.100                              
REMARK 200  R MERGE                    (I) : 0.13000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 10.3000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.95                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 3.06                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 97.3                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.10                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.65600                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.000                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: PDB ENTRY 2OI9                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 60.37                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.10                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.2M AMMONIUM CITRATE, 20% PEG           
REMARK 280  3350, 3% TRIMETHYL AMINE N-OXIDE DIHYDRATE, VAPOR DIFFUSION,        
REMARK 280  SITTING DROP, TEMPERATURE 295K                                      
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 2                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z                                                 
REMARK 290       3555   -X,Y,-Z                                                 
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   X+1/2,Y+1/2,Z                                           
REMARK 290       6555   -X+1/2,-Y+1/2,Z                                         
REMARK 290       7555   -X+1/2,Y+1/2,-Z                                         
REMARK 290       8555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000       79.23600            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       80.22900            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       79.23600            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       80.22900            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       79.23600            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       80.22900            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       79.23600            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       80.22900            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2, 3, 4, 5, 6, 7, 8                                  
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, Q, D, E                            
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, G, C, F                            
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 3                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: c, f, d, e                            
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 4                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: H, K, I, J                            
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 5                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: L, O, M, N                            
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 6                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: P, T, R, S                            
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 7                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: U, X, V, W                            
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 8                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: Y, b, Z, a                            
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   OG   SER A    88     OE2  GLU E    73     6545     1.93            
REMARK 500   OG   SER A    88     OE1  GLU E    73     6545     2.12            
REMARK 500   O    ASN A    86     OD1  ASN E    28     6545     2.14            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    CYS A 164   CA  -  CB  -  SG  ANGL. DEV. = -10.9 DEGREES          
REMARK 500    PRO D 100   C   -  N   -  CA  ANGL. DEV. = -12.7 DEGREES          
REMARK 500    CYS B 164   CA  -  CB  -  SG  ANGL. DEV. = -11.8 DEGREES          
REMARK 500    PRO C 100   C   -  N   -  CA  ANGL. DEV. = -12.9 DEGREES          
REMARK 500    CYS c 164   CA  -  CB  -  SG  ANGL. DEV. = -11.9 DEGREES          
REMARK 500    PRO d 100   C   -  N   -  CA  ANGL. DEV. = -12.2 DEGREES          
REMARK 500    CYS H 164   CA  -  CB  -  SG  ANGL. DEV. = -11.9 DEGREES          
REMARK 500    PRO I 100   C   -  N   -  CA  ANGL. DEV. = -13.3 DEGREES          
REMARK 500    CYS L 164   CA  -  CB  -  SG  ANGL. DEV. = -12.5 DEGREES          
REMARK 500    PRO M 100   C   -  N   -  CA  ANGL. DEV. = -13.2 DEGREES          
REMARK 500    CYS P 164   CA  -  CB  -  SG  ANGL. DEV. = -13.0 DEGREES          
REMARK 500    PRO R 100   C   -  N   -  CA  ANGL. DEV. = -11.8 DEGREES          
REMARK 500    CYS U 164   CA  -  CB  -  SG  ANGL. DEV. = -12.6 DEGREES          
REMARK 500    PRO V 100   C   -  N   -  CA  ANGL. DEV. = -12.6 DEGREES          
REMARK 500    CYS Y 164   CA  -  CB  -  SG  ANGL. DEV. = -12.8 DEGREES          
REMARK 500    PRO Z 100   C   -  N   -  CA  ANGL. DEV. = -11.8 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ARG A  15      106.12    -29.28                                   
REMARK 500    LEU A  17       42.58    -93.05                                   
REMARK 500    ASP A  29     -125.97     56.64                                   
REMARK 500    SER A  88     -164.13    -66.90                                   
REMARK 500    GLU A 114      112.48   -169.51                                   
REMARK 500    ARG A 131      -32.60   -136.10                                   
REMARK 500    ALA A 136      -82.23    -41.48                                   
REMARK 500    ASP A 137     -159.42   -106.77                                   
REMARK 500    ALA D  28     -176.73    -61.88                                   
REMARK 500    PRO D  39      132.17    -34.41                                   
REMARK 500    TYR D  50      -61.74   -109.11                                   
REMARK 500    PHE D  73       63.30   -153.84                                   
REMARK 500    ALA D  86     -175.17    177.56                                   
REMARK 500    ASP D  99     -135.26    -73.67                                   
REMARK 500    THR E  39       12.61   -165.55                                   
REMARK 500    HIS E  41     -147.88    -99.59                                   
REMARK 500    ARG E  69       72.94   -117.97                                   
REMARK 500    ARG B  15      105.75    -30.33                                   
REMARK 500    LEU B  17       41.61    -93.23                                   
REMARK 500    ASP B  29     -122.59     57.03                                   
REMARK 500    SER B  88     -161.70    -62.90                                   
REMARK 500    GLU B 114      112.10   -166.93                                   
REMARK 500    TYR B 123      -63.68   -121.97                                   
REMARK 500    ARG B 131      -32.81   -136.75                                   
REMARK 500    ALA B 136      -82.35    -43.46                                   
REMARK 500    ASP B 137     -160.55   -105.51                                   
REMARK 500    ALA C  28     -172.15    -66.60                                   
REMARK 500    PRO C  39      133.00    -32.84                                   
REMARK 500    PHE C  73       62.49   -155.39                                   
REMARK 500    ALA C  86     -171.24   -178.36                                   
REMARK 500    ASP C  99     -134.05    -75.58                                   
REMARK 500    THR F  39       10.23   -166.97                                   
REMARK 500    HIS F  41     -145.92    -97.61                                   
REMARK 500    ARG F  69       71.13   -115.22                                   
REMARK 500    ARG c  15      106.38    -21.29                                   
REMARK 500    LEU c  17       39.97    -95.01                                   
REMARK 500    ASP c  29     -121.27     60.53                                   
REMARK 500    SER c  88     -163.20    -62.19                                   
REMARK 500    ARG c 111      136.12   -170.60                                   
REMARK 500    GLU c 114      114.86   -171.28                                   
REMARK 500    TYR c 123      -64.33   -122.84                                   
REMARK 500    ARG c 131      -33.65   -134.34                                   
REMARK 500    ALA c 136      -81.24    -46.52                                   
REMARK 500    ASP c 137     -161.70   -107.61                                   
REMARK 500    ALA d  28     -174.23    -64.69                                   
REMARK 500    PRO d  39      135.26    -30.95                                   
REMARK 500    TYR d  50      -66.96   -107.75                                   
REMARK 500    PHE d  73       62.09   -154.27                                   
REMARK 500    ALA d  86     -170.49   -177.97                                   
REMARK 500    ASP d  99     -136.01    -74.96                                   
REMARK 500    THR e  39       11.38   -166.14                                   
REMARK 500    HIS e  41     -148.95    -96.89                                   
REMARK 500    ARG e  69       70.14   -116.32                                   
REMARK 500    SER e  88     -176.76   -174.94                                   
REMARK 500    ARG H  15      104.56    -12.53                                   
REMARK 500    LEU H  17       41.59    -93.34                                   
REMARK 500    ASP H  29     -121.68     57.68                                   
REMARK 500    GLN H  54       30.75    -88.59                                   
REMARK 500    SER H  88     -164.05    -63.74                                   
REMARK 500    GLU H 114      112.31   -170.43                                   
REMARK 500    TYR H 123      -62.69   -125.81                                   
REMARK 500    ARG H 131      -31.89   -134.87                                   
REMARK 500    ALA H 136      -81.62    -45.77                                   
REMARK 500    ASP H 137     -158.87   -106.02                                   
REMARK 500    ALA I  28     -176.25    -68.61                                   
REMARK 500    PRO I  39      130.92    -34.74                                   
REMARK 500    TYR I  50      -61.76   -105.32                                   
REMARK 500    PHE I  73       61.47   -152.16                                   
REMARK 500    ALA I  86     -172.47   -178.20                                   
REMARK 500    ASP I  99     -137.75    -74.72                                   
REMARK 500    THR J  39       13.66   -166.13                                   
REMARK 500    HIS J  41     -144.27    -96.28                                   
REMARK 500    ARG J  69       71.53   -114.70                                   
REMARK 500    ARG L  15      104.57    -10.18                                   
REMARK 500    LEU L  17       40.66    -94.71                                   
REMARK 500    ASP L  29     -123.80     57.17                                   
REMARK 500    SER L  88     -165.59    -62.57                                   
REMARK 500    GLU L 114      111.98   -170.59                                   
REMARK 500    TYR L 123      -62.93   -125.34                                   
REMARK 500    ARG L 131      -31.60   -135.11                                   
REMARK 500    ALA L 136      -81.43    -45.86                                   
REMARK 500    ASP L 137     -159.15   -105.62                                   
REMARK 500    ALA M  28     -176.37    -69.16                                   
REMARK 500    PRO M  39      131.99    -34.10                                   
REMARK 500    TYR M  50      -61.78   -108.73                                   
REMARK 500    PHE M  73       62.35   -154.75                                   
REMARK 500    ALA M  86     -169.72   -177.42                                   
REMARK 500    ASP M  99     -137.24    -74.30                                   
REMARK 500    THR N  39       11.28   -166.94                                   
REMARK 500    HIS N  41     -145.07    -95.43                                   
REMARK 500    ARG N  69       67.79   -113.66                                   
REMARK 500    ARG P  15      104.67     -9.32                                   
REMARK 500    LEU P  17       39.56    -93.13                                   
REMARK 500    ASP P  29     -121.97     58.39                                   
REMARK 500    SER P  88     -162.80    -62.10                                   
REMARK 500    GLU P 114      115.53   -169.02                                   
REMARK 500    TYR P 123      -62.96   -122.94                                   
REMARK 500    ARG P 131      -32.80   -135.96                                   
REMARK 500    ALA P 136      -82.44    -44.23                                   
REMARK 500    ASP P 137     -160.45   -105.71                                   
REMARK 500    ALA R  28     -173.40    -66.07                                   
REMARK 500    PRO R  39      134.30    -30.61                                   
REMARK 500    TYR R  50      -60.64   -109.20                                   
REMARK 500    PHE R  73       58.64   -152.98                                   
REMARK 500    ALA R  86     -168.15   -175.22                                   
REMARK 500    ASP R  99     -137.14    -74.91                                   
REMARK 500    THR S  39       12.59   -170.74                                   
REMARK 500    HIS S  41     -147.66    -98.03                                   
REMARK 500    ILE S  46      -61.21   -102.99                                   
REMARK 500    ARG S  69       68.54   -116.11                                   
REMARK 500    SER S  88     -177.98   -177.64                                   
REMARK 500    ARG U  15      105.30    -11.58                                   
REMARK 500    LEU U  17       40.53    -93.65                                   
REMARK 500    ASP U  29     -120.55     58.46                                   
REMARK 500    SER U  88     -163.86    -62.75                                   
REMARK 500    GLU U 114      115.44   -170.13                                   
REMARK 500    TYR U 123      -64.53   -123.35                                   
REMARK 500    ARG U 131      -34.14   -133.99                                   
REMARK 500    ALA U 136      -83.35    -43.55                                   
REMARK 500    ASP U 137     -160.05   -105.79                                   
REMARK 500    ALA V  28     -176.69    -68.58                                   
REMARK 500    PRO V  39      133.21    -32.29                                   
REMARK 500    TYR V  50      -63.74   -106.19                                   
REMARK 500    PHE V  73       59.94   -151.47                                   
REMARK 500    ALA V  86     -169.63   -178.09                                   
REMARK 500    ASP V  99     -140.02    -73.97                                   
REMARK 500    THR W  39        9.31   -166.99                                   
REMARK 500    HIS W  41     -148.34   -101.35                                   
REMARK 500    ARG W  69       70.26   -116.50                                   
REMARK 500    SER W  88     -175.32   -178.26                                   
REMARK 500    ARG Y  15      103.44     -1.33                                   
REMARK 500    LEU Y  17       40.74    -93.76                                   
REMARK 500    ASP Y  29     -120.96     57.84                                   
REMARK 500    SER Y  88     -164.04    -63.05                                   
REMARK 500    GLU Y 114      112.70   -169.06                                   
REMARK 500    TYR Y 123      -65.35   -122.45                                   
REMARK 500    ARG Y 131      -32.41   -133.22                                   
REMARK 500    ALA Y 136      -82.28    -46.79                                   
REMARK 500    ASP Y 137     -159.21   -104.61                                   
REMARK 500    ALA Z  28     -173.07    -67.41                                   
REMARK 500    PRO Z  39      132.38    -30.88                                   
REMARK 500    TYR Z  50      -65.23   -109.16                                   
REMARK 500    ALA Z  86     -171.97   -176.22                                   
REMARK 500    ASP Z  99     -136.53    -75.30                                   
REMARK 500    THR a  39       16.91   -170.27                                   
REMARK 500    HIS a  41     -147.62   -100.41                                   
REMARK 500    ARG a  69       71.39   -117.45                                   
REMARK 500    SER a  88     -179.14    178.88                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500    TYR D  49         0.08    SIDE_CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2OI9   RELATED DB: PDB                                   
REMARK 900 WILD-TYPE COMPLEX                                                    
REMARK 900 RELATED ID: 2E7L   RELATED DB: PDB                                   
REMARK 900 HIGH AFFINITY COMPLEX                                                
REMARK 900 RELATED ID: 3E2H   RELATED DB: PDB                                   
REMARK 900 HIGH AFFINITY COMPLEX                                                
DBREF  3E3Q A    1   175  UNP    P01897   HA1L_MOUSE      25    199             
DBREF  3E3Q D    2   115  UNP    P01738   TVA1_MOUSE      22    130             
DBREF  3E3Q B    1   175  UNP    P01897   HA1L_MOUSE      25    199             
DBREF  3E3Q C    2   115  UNP    P01738   TVA1_MOUSE      22    130             
DBREF  3E3Q c    1   175  UNP    P01897   HA1L_MOUSE      25    199             
DBREF  3E3Q d    2   115  UNP    P01738   TVA1_MOUSE      22    130             
DBREF  3E3Q H    1   175  UNP    P01897   HA1L_MOUSE      25    199             
DBREF  3E3Q I    2   115  UNP    P01738   TVA1_MOUSE      22    130             
DBREF  3E3Q L    1   175  UNP    P01897   HA1L_MOUSE      25    199             
DBREF  3E3Q M    2   115  UNP    P01738   TVA1_MOUSE      22    130             
DBREF  3E3Q P    1   175  UNP    P01897   HA1L_MOUSE      25    199             
DBREF  3E3Q R    2   115  UNP    P01738   TVA1_MOUSE      22    130             
DBREF  3E3Q U    1   175  UNP    P01897   HA1L_MOUSE      25    199             
DBREF  3E3Q V    2   115  UNP    P01738   TVA1_MOUSE      22    130             
DBREF  3E3Q Y    1   175  UNP    P01897   HA1L_MOUSE      25    199             
DBREF  3E3Q Z    2   115  UNP    P01738   TVA1_MOUSE      22    130             
DBREF  3E3Q Q    1     9  PDB    3E3Q     3E3Q             1      9             
DBREF  3E3Q G    1     9  PDB    3E3Q     3E3Q             1      9             
DBREF  3E3Q f    1     9  PDB    3E3Q     3E3Q             1      9             
DBREF  3E3Q K    1     9  PDB    3E3Q     3E3Q             1      9             
DBREF  3E3Q O    1     9  PDB    3E3Q     3E3Q             1      9             
DBREF  3E3Q T    1     9  PDB    3E3Q     3E3Q             1      9             
DBREF  3E3Q X    1     9  PDB    3E3Q     3E3Q             1      9             
DBREF  3E3Q b    1     9  PDB    3E3Q     3E3Q             1      9             
DBREF  3E3Q E    1   118  PDB    3E3Q     3E3Q             1    118             
DBREF  3E3Q F    1   118  PDB    3E3Q     3E3Q             1    118             
DBREF  3E3Q e    1   118  PDB    3E3Q     3E3Q             1    118             
DBREF  3E3Q J    1   118  PDB    3E3Q     3E3Q             1    118             
DBREF  3E3Q N    1   118  PDB    3E3Q     3E3Q             1    118             
DBREF  3E3Q S    1   118  PDB    3E3Q     3E3Q             1    118             
DBREF  3E3Q W    1   118  PDB    3E3Q     3E3Q             1    118             
DBREF  3E3Q a    1   118  PDB    3E3Q     3E3Q             1    118             


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