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PDBsum entry 1r06

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Rhinovirus coat protein PDB id
1r06
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Contents
Ligands
W35
HEADER    RHINOVIRUS COAT PROTEIN                 18-FEB-88   1R06
OBSLTE     15-JAN-90 1R06      2R06
TITLE     STRUCTURAL ANALYSIS OF A SERIES OF ANTIVIRAL AGENTS
TITLE    2 COMPLEXED WITH HUMAN RHINOVIRUS 14
COMPND    NULL
SOURCE    NULL
KEYWDS    RHINOVIRUS COAT PROTEIN
EXPDTA    X-RAY DIFFRACTION
AUTHOR    J.BADGER,T.J.SMITH,M.G.ROSSMANN
REVDAT   2   15-JAN-90 1R06    3       OBSLTE
REVDAT   1   09-OCT-88 1R06    0
JRNL        AUTH   J.BADGER,I.MINOR,M.J.KREMER,M.A.OLIVEIRA,T.J.SMITH,
JRNL        AUTH 2 J.P.GRIFFITH,D.M.A.GUERIN,S.KRISHNASWAMY,M.LUO,
JRNL        AUTH 3 M.G.ROSSMANN,M.A.MCKINLAY,G.D.DIANA,F.J.DUTKO,
JRNL        AUTH 4 M.FANCHER,R.R.RUECKERT,B.A.HEINZ
JRNL        TITL   STRUCTURAL ANALYSIS OF A SERIES OF ANTIVIRAL
JRNL        TITL 2 AGENTS COMPLEXED WITH HUMAN RHINOVIRUS 14
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V.  85  3304 1988
JRNL        REFN   ASTM PNASA6  US ISSN 0027-8424
REMARK   1
REMARK   2
REMARK   2 RESOLUTION. NULL ANGSTROMS.
REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : NULL
REMARK   3   AUTHORS     : NULL
REMARK   3
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : NULL
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : NULL
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : NULL
REMARK   3   NUMBER OF REFLECTIONS             : NULL
REMARK   3
REMARK   3  FIT TO DATA USED IN REFINEMENT.
REMARK   3   CROSS-VALIDATION METHOD          : NULL
REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL
REMARK   3   R VALUE            (WORKING SET) : NULL
REMARK   3   FREE R VALUE                     : NULL
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL
REMARK   3   FREE R VALUE TEST SET COUNT      : NULL
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            : 0
REMARK   3   NUCLEIC ACID ATOMS       : 0
REMARK   3   HETEROGEN ATOMS          : 23
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) : NULL
REMARK   3   OVERALL ANISOTROPIC B VALUE.
REMARK   3    B11 (A**2) : NULL
REMARK   3    B22 (A**2) : NULL
REMARK   3    B33 (A**2) : NULL
REMARK   3    B12 (A**2) : NULL
REMARK   3    B13 (A**2) : NULL
REMARK   3    B23 (A**2) : NULL
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) : NULL
REMARK   3   BOND ANGLES            (DEGREES) : NULL
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) : NULL  ; NULL
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL
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  : NULL
REMARK   3  TOPOLOGY FILE  1   : NULL
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: NULL
REMARK   4
REMARK   4 1R06 COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998
REMARK   5
REMARK   5 1R06 THERE ARE EIGHT STUDIES OF DRUGS BOUND TO RHINOVIRUS
REMARK   5 THAT 1R06 HAVE BEEN DEPOSITED WITH THE PROTEIN DATA BANK.
REMARK   5 THESE 1R06 ENTRIES ARE IDENTIFIED AS 1RS1, 1RR1, 1RM2,
REMARK   5 1RS3, 1R04, 1R06 1RS5, 1R06, AND 1R07. CONSIDERABLE
REMARK   5 CONFORMATIONAL 1R06 DIFFERENCES EXIST BETWEEN THE NATIVE
REMARK   5 RHINOVIRUS AND THE 1R06 VIRUS CONTAINING THE DRUG
REMARK   5 MOLECULES. HOWEVER BECAUSE THE 1R06 STRUCTURES OF THE
REMARK   5 VARIOUS RHINOVIRUS/DRUG COMPLEXES ARE NOT 1R06 DETECTABLY
REMARK   5 DIFFERENT FROM EACH OTHER THE COORDINATES OF THE 1R06 VIRUS
REMARK   5 ARE ONLY PRESENTED ONCE, IN ENTRY 1RS1. IN ADDITION, 1R06
REMARK   5 SOME RECORDS ARE OMITTED FROM ALL ENTRIES EXCEPT 1RS1 1R06
REMARK   5 (REMARK 1, SEQRES, FTNOTE, HELIX, SHEET). 1R06
REMARK   6
REMARK   6 1R06 THE ATOM NAMES PROVIDED BY THE DEPOSITORS CONTAINED
REMARK   6 1R06 SPECIAL CHARACTERS WHICH HAVE BEEN REPLACED AS 1R06
REMARK   6 FOLLOWS IN THE ATOM NAMES ON HETATM RECORDS BELOW - 1R06
REMARK   6 SINGLE QUOTE A 1R06 ASTERISK B 1R06 NUMBER SIGN C 1R06
REMARK   7
REMARK   7 1R06 CORRECTION. THIS ENTRY IS OBSOLETE. 15-JAN-90. 1R06
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION
REMARK 200  DATE OF DATA COLLECTION        : NULL
REMARK 200  TEMPERATURE           (KELVIN) : NULL
REMARK 200  PH                             : NULL
REMARK 200  NUMBER OF CRYSTALS USED        : NULL
REMARK 200
REMARK 200  SYNCHROTRON              (Y/N) : NULL
REMARK 200  RADIATION SOURCE               : NULL
REMARK 200  BEAMLINE                       : NULL
REMARK 200  X-RAY GENERATOR MODEL          : NULL
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : NULL
REMARK 200  WAVELENGTH OR RANGE        (A) : NULL
REMARK 200  MONOCHROMATOR                  : NULL
REMARK 200  OPTICS                         : NULL
REMARK 200
REMARK 200  DETECTOR TYPE                  : NULL
REMARK 200  DETECTOR MANUFACTURER          : NULL
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL
REMARK 200  DATA SCALING SOFTWARE          : NULL
REMARK 200
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : NULL
REMARK 200  RESOLUTION RANGE HIGH      (A) : NULL
REMARK 200  RESOLUTION RANGE LOW       (A) : NULL
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200  COMPLETENESS FOR RANGE     (%) : NULL
REMARK 200  DATA REDUNDANCY                : NULL
REMARK 200  R MERGE                    (I) : NULL
REMARK 200  R SYM                      (I) : NULL
REMARK 200   FOR THE DATA SET  : NULL
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL
REMARK 200  R MERGE FOR SHELL          (I) : NULL
REMARK 200  R SYM FOR SHELL            (I) : NULL
REMARK 200   FOR SHELL         : NULL
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: NULL
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL
REMARK 200 SOFTWARE USED: NULL
REMARK 200 STARTING MODEL: NULL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS   (%): NULL
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 3
REMARK 290
REMARK 290      SYMOP   SYMMETRY
REMARK 290     NNNMMM   OPERATOR
REMARK 290       1555   X,Y,Z
REMARK 290       2555   1/2-X,-Y,1/2+Z
REMARK 290       3555   -X,1/2+Y,1/2-Z
REMARK 290       4555   1/2+X,1/2-Y,-Z
REMARK 290       5555   Z,X,Y
REMARK 290       6555   1/2+Z,1/2-X,-Y
REMARK 290       7555   1/2-Z,-X,1/2+Y
REMARK 290       8555   -Z,1/2+X,1/2-Y
REMARK 290       9555   Y,Z,X
REMARK 290      10555   -Y,1/2+Z,1/2-X
REMARK 290      11555   1/2+Y,1/2-Z,-X
REMARK 290      12555   1/2-Y,-Z,1/2+X
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 -0.992912 -0.007511 -0.118375      208.50313
REMARK 290   SMTRY2   2 -0.007566 -0.991983  0.126356        0.89155
REMARK 290   SMTRY3   2 -0.118845  0.125941  0.984895      235.84130
REMARK 290   SMTRY1   3 -0.991983  0.126356 -0.007566        0.89155
REMARK 290   SMTRY2   3  0.125941  0.984895 -0.118845      235.84130
REMARK 290   SMTRY3   3 -0.007511 -0.118375 -0.992912      208.50313
REMARK 290   SMTRY1   4  0.984895 -0.118845  0.125941      235.84130
REMARK 290   SMTRY2   4 -0.118375 -0.992912 -0.007511      208.50313
REMARK 290   SMTRY3   4  0.126356 -0.007566 -0.991983        0.89155
REMARK 290   SMTRY1   5  0.000000  0.000000  1.000000        0.00000
REMARK 290   SMTRY2   5  1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY3   5  0.000000  1.000000  0.000000        0.00000
REMARK 290   SMTRY1   6 -0.118845  0.125941  0.984895      235.84130
REMARK 290   SMTRY2   6 -0.992912 -0.007511 -0.118375      208.50313
REMARK 290   SMTRY3   6 -0.007566 -0.991983  0.126356        0.89155
REMARK 290   SMTRY1   7 -0.007511 -0.118375 -0.992912      208.50313
REMARK 290   SMTRY2   7 -0.991983  0.126356 -0.007566        0.89155
REMARK 290   SMTRY3   7  0.125941  0.984895 -0.118845      235.84130
REMARK 290   SMTRY1   8  0.126356 -0.007566 -0.991983        0.89155
REMARK 290   SMTRY2   8  0.984895 -0.118845  0.125941      235.84130
REMARK 290   SMTRY3   8 -0.118375 -0.992912 -0.007511      208.50313
REMARK 290   SMTRY1   9  0.000000  1.000000  0.000000        0.00000
REMARK 290   SMTRY2   9  0.000000  0.000000  1.000000        0.00000
REMARK 290   SMTRY3   9  1.000000  0.000000  0.000000        0.00000
REMARK 290   SMTRY1  10 -0.007566 -0.991983  0.126356        0.89155
REMARK 290   SMTRY2  10 -0.118845  0.125941  0.984895      235.84130
REMARK 290   SMTRY3  10 -0.992912 -0.007511 -0.118375      208.50313
REMARK 290   SMTRY1  11  0.125941  0.984895 -0.118845      235.84130
REMARK 290   SMTRY2  11 -0.007511 -0.118375 -0.992912      208.50313
REMARK 290   SMTRY3  11 -0.991983  0.126356 -0.007566        0.89155
REMARK 290   SMTRY1  12 -0.118375 -0.992912 -0.007511      208.50313
REMARK 290   SMTRY2  12  0.126356 -0.007566 -0.991983        0.89155
REMARK 290   SMTRY3  12  0.984895 -0.118845  0.125941      235.84130
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT
REMARK 300 WHICH CONSISTS OF NULLCHAIN(S). SEE REMARK 350 FOR
REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S).
REMARK 350
REMARK 350 GENERATING THE BIOMOLECULE
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
HET    W35      1      23
HETNAM     W35 5-(5-(4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-
HETNAM   2 W35  METHYL ISOXAZOLE
HETSYN     W35 WIN VI; WIN 52035
FORMUL   1  W35    C18 H22 N2 O3
CRYST1  445.100  445.100  445.100  90.00  90.00  90.00 P 21 3        4
ORIGX1      1.000000  0.000000  0.000000        0.00000
ORIGX2      0.000000  1.000000  0.000000        0.00000
ORIGX3      0.000000  0.000000  1.000000        0.00000
SCALE1      0.002238 -0.000134  0.000142        0.00039
SCALE2      0.000142  0.002238 -0.000134        0.00039
SCALE3     -0.000134  0.000142  0.002238        0.00039
      
 References