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PDBsum entry 2kkw

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Lipid binding protein PDB id
2kkw
Jmol
Contents
Protein chain
140 a.a.
HEADER    LIPID BINDING PROTEIN                   29-JUN-09   2KKW
TITLE     SLAS-MICELLE BOUND ALPHA-SYNUCLEIN
COMPND    MOL_ID: 1;
COMPND   2 MOLECULE: ALPHA-SYNUCLEIN;
COMPND   3 CHAIN: A;
COMPND   4 SYNONYM: NON-A BETA COMPONENT OF AD AMYLOID, NON-A4 COMPONENT OF
COMPND   5 AMYLOID PRECURSOR, NACP;
COMPND   6 ENGINEERED: YES
SOURCE    MOL_ID: 1;
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE   3 ORGANISM_COMMON: HUMAN;
SOURCE   4 ORGANISM_TAXID: 9606;
SOURCE   5 GENE: SNCA, NACP, PARK1;
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET-42
KEYWDS    PROTEIN-MICELLE INTERACTION, LIPID BINDING PROTEIN
EXPDTA    SOLUTION NMR; EPR
NUMMDL    34
AUTHOR    J.RAO,C.C.JAO,B.HEGDE,R.LANGEN,T.S.ULMER
REVDAT   2   18-AUG-10 2KKW    1       JRNL
REVDAT   1   16-JUN-10 2KKW    0
JRNL        AUTH   J.N.RAO,C.C.JAO,B.G.HEGDE,R.LANGEN,T.S.ULMER
JRNL        TITL   A COMBINATORIAL NMR AND EPR APPROACH FOR EVALUATING THE
JRNL        TITL 2 STRUCTURAL ENSEMBLE OF PARTIALLY FOLDED PROTEINS.
JRNL        REF    J.AM.CHEM.SOC.                V. 132  8657 2010
JRNL        REFN                   ISSN 0002-7863
JRNL        PMID   20524659
JRNL        DOI    10.1021/JA100646T
REMARK   2
REMARK   2 RESOLUTION. NOT APPLICABLE.
REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : X-PLOR_NIH
REMARK   3   AUTHORS     : SCHWIETERS, KUSZEWSKI, TJ
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: NULL
REMARK   4
REMARK   4 2KKW COMPLIES WITH FORMAT V. 3.20, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 30-JUN-09.
REMARK 100 THE RCSB ID CODE IS RCSB101247.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210  EXPERIMENT TYPE                : NMR
REMARK 210  TEMPERATURE           (KELVIN) : 298.2
REMARK 210  PH                             : 7.4
REMARK 210  IONIC STRENGTH                 : 0.05
REMARK 210  PRESSURE                       : AMBIENT
REMARK 210  SAMPLE CONTENTS                : 0.75 MM [U-100% 13C, U-100% 15N,
REMARK 210                                   U-80% 2H] ALPHA-SYNUCLEIN, 75 MM
REMARK 210                                   SODIUM LAUROYL SARCOSINATE, 95%
REMARK 210                                   H2O/5% D2O
REMARK 210
REMARK 210  NMR EXPERIMENTS CONDUCTED      : TRIPLE RESONANCE; QUANTITATIVE J
REMARK 210                                   CORRELATION HNCO; 4-PULSE DEER
REMARK 210  SPECTROMETER FIELD STRENGTH    : 700 MHZ
REMARK 210  SPECTROMETER MODEL             : AVANCE
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER
REMARK 210
REMARK 210  STRUCTURE DETERMINATION.
REMARK 210   SOFTWARE USED                 : X-PLOR_NIH
REMARK 210   METHOD USED                   : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 85000
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 34
REMARK 210 CONFORMERS, SELECTION CRITERIA  : ENSEMBLE SUBPOPULATION AVERAGE
REMARK 210                                   REPRESENTATIVES
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: EPR EXPERIMENT WAS DONE USING ELEXSYS E 580 SPECTROMETER
REMARK 210  AT 0.45 T, 78K, AMBIENT PRESSURE, PH 7.4, IONIC STRENGHT 0.1. THE
REMARK 210  EPR SAMPLE CONTAINED 50 UM ALPHA-SYNUCLEIN, 5 MM SODIUM LAUROYL
REMARK 210  SARCOSINATE, 30% SUCROSE
REMARK 215
REMARK 215 NMR STUDY
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
REMARK 215 THESE RECORDS ARE MEANINGLESS.
REMARK 300
REMARK 300 BIOMOLECULE: 1
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: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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 ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE
REMARK 500   O    VAL A    55     H    THR A    59              1.49
REMARK 500   O    THR A    44     H    VAL A    48              1.59
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  1 VAL A  40      137.57     77.20
REMARK 500  1 PHE A  94       78.11     41.73
REMARK 500  1 ALA A 107       72.14     63.16
REMARK 500  1 ASP A 119       73.90     56.46
REMARK 500  1 GLU A 126      151.54     58.00
REMARK 500  2 VAL A  37     -128.94    -88.41
REMARK 500  3 THR A  33       40.04    -79.69
REMARK 500  3 MET A 116       75.13   -153.71
REMARK 500  3 ASP A 119       70.88     46.00
REMARK 500  3 TYR A 133        9.72     52.16
REMARK 500  4 PHE A  94     -114.37     56.20
REMARK 500  4 ASP A  98        7.92    -69.23
REMARK 500  4 GLN A  99       85.97     55.22
REMARK 500  4 GLU A 104      107.08     59.48
REMARK 500  4 LEU A 113      -50.47     63.03
REMARK 500  4 GLU A 114       23.55     48.78
REMARK 500  4 TYR A 125      103.46     50.02
REMARK 500  4 TYR A 133     -158.88     40.59
REMARK 500  4 GLN A 134      157.23     56.29
REMARK 500  5 TYR A  39       77.75     95.77
REMARK 500  5 PHE A  94      142.42     58.08
REMARK 500  5 ALA A 107       74.42     51.92
REMARK 500  5 GLN A 109       80.61     41.73
REMARK 500  5 ASP A 115      127.14     57.84
REMARK 500  5 ALA A 124      109.05     73.66
REMARK 500  6 TYR A  39      -75.13    -74.19
REMARK 500  6 ASP A 115       90.66     41.82
REMARK 500  6 MET A 116       73.92     65.89
REMARK 500  6 SER A 129       96.15     37.63
REMARK 500  7 PHE A  94     -108.28     40.10
REMARK 500  7 ALA A 107       79.92     40.57
REMARK 500  7 GLU A 114       -7.12     65.24
REMARK 500  7 MET A 116       77.83     83.89
REMARK 500  7 ASP A 119       80.24   -164.70
REMARK 500  8 VAL A  37       44.72     84.17
REMARK 500  8 ALA A 107       69.71     65.20
REMARK 500  8 GLU A 110       93.56     55.18
REMARK 500  8 GLU A 114        3.40     55.71
REMARK 500  8 MET A 116       76.98     40.16
REMARK 500  8 ASP A 119       78.60   -118.75
REMARK 500  8 TYR A 125       97.97     46.80
REMARK 500  8 GLU A 126      -71.56    -99.55
REMARK 500  9 LYS A  34      -11.92    -49.83
REMARK 500  9 PHE A  94     -171.50     42.45
REMARK 500  9 ASP A  98      120.05     57.53
REMARK 500  9 GLU A 123     -118.79   -141.19
REMARK 500  9 ALA A 124      166.81     53.78
REMARK 500  9 TYR A 125     -178.77     47.86
REMARK 500 10 GLU A  35      138.73   -172.64
REMARK 500 10 VAL A  37     -159.62   -110.48
REMARK 500
REMARK 500 THIS ENTRY HAS     183 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 650
REMARK 650 HELIX
REMARK 650 DETERMINATION METHOD: AUTHOR DETERMINED
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 16302   RELATED DB: BMRB
DBREF  2KKW A    1   140  UNP    P37840   SYUA_HUMAN       1    140
SEQRES   1 A  140  MET ASP VAL PHE MET LYS GLY LEU SER LYS ALA LYS GLU
SEQRES   2 A  140  GLY VAL VAL ALA ALA ALA GLU LYS THR LYS GLN GLY VAL
SEQRES   3 A  140  ALA GLU ALA ALA GLY LYS THR LYS GLU GLY VAL LEU TYR
SEQRES   4 A  140  VAL GLY SER LYS THR LYS GLU GLY VAL VAL HIS GLY VAL
SEQRES   5 A  140  ALA THR VAL ALA GLU LYS THR LYS GLU GLN VAL THR ASN
SEQRES   6 A  140  VAL GLY GLY ALA VAL VAL THR GLY VAL THR ALA VAL ALA
SEQRES   7 A  140  GLN LYS THR VAL GLU GLY ALA GLY SER ILE ALA ALA ALA
SEQRES   8 A  140  THR GLY PHE VAL LYS LYS ASP GLN LEU GLY LYS ASN GLU
SEQRES   9 A  140  GLU GLY ALA PRO GLN GLU GLY ILE LEU GLU ASP MET PRO
SEQRES  10 A  140  VAL ASP PRO ASP ASN GLU ALA TYR GLU MET PRO SER GLU
SEQRES  11 A  140  GLU GLY TYR GLN ASP TYR GLU PRO GLU ALA
HELIX    1   1 ASP A    2  LYS A   32  1                                  31
HELIX    2   2 SER A   42  THR A   92  1                                  51
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1
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      1.000000  0.000000  0.000000        0.00000
SCALE2      0.000000  1.000000  0.000000        0.00000
SCALE3      0.000000  0.000000  1.000000        0.00000
      
PROCHECK
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