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Database: PDB
Entry: 1YSW
LinkDB: 1YSW
Original site: 1YSW 
HEADER    APOPTOSIS                               09-FEB-05   1YSW              
TITLE     SOLUTION STRUCTURE OF THE ANTI-APOPTOTIC PROTEIN BCL-2                
TITLE    2 COMPLEXED WITH AN ACYL-SULFONAMIDE-BASED LIGAND                      
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: APOPTOSIS REGULATOR BCL-2;                                 
COMPND   3 CHAIN: A;                                                            
COMPND   4 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: BCL2;                                                          
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET28B                                    
KEYWDS    COMPLEX, APOPTOSIS                                                    
EXPDTA    SOLUTION NMR                                                          
AUTHOR    T.OLTERSDORF,S.W.ELMORE,A.R.SHOEMAKER,R.C.ARMSTRONG,                  
AUTHOR   2 D.J.AUGERI,B.A.BELLI,M.BRUNCKO,T.L.DECKWERTH,J.DINGES,               
AUTHOR   3 P.J.HAJDUK,M.K.JOSEPH,S.KITADA,S.J.KORSMEYER,A.R.KUNZER,             
AUTHOR   4 A.LETAI,C.LI,M.J.MITTEN,D.G.NETTESHEIM,S.NG,P.M.NIMMER,              
AUTHOR   5 J.M.O'CONNOR,A.OLEKSIJEW,A.M.PETROS,J.C.REED,W.SHEN,                 
AUTHOR   6 S.K.TAHIR,C.B.THOMPSON,K.J.TOMASELLI,B.WANG,M.D.WENDT,               
AUTHOR   7 H.ZHANG,S.W.FESIK,S.H.ROSENBERG                                      
REVDAT   3   17-NOV-09 1YSW    1       REMARK TITLE                             
REVDAT   2   24-FEB-09 1YSW    1       VERSN                                    
REVDAT   1   07-JUN-05 1YSW    0                                                
JRNL        AUTH   T.OLTERSDORF,S.W.ELMORE,A.R.SHOEMAKER,                       
JRNL        AUTH 2 R.C.ARMSTRONG,D.J.AUGERI,B.A.BELLI,M.BRUNCKO,                
JRNL        AUTH 3 T.L.DECKWERTH,J.DINGES,P.J.HAJDUK,M.K.JOSEPH,                
JRNL        AUTH 4 S.KITADA,S.J.KORSMEYER,A.R.KUNZER,A.LETAI,C.LI,              
JRNL        AUTH 5 M.J.MITTEN,D.G.NETTESHEIM,S.NG,P.M.NIMMER,                   
JRNL        AUTH 6 J.M.O'CONNOR,A.OLEKSIJEW,A.M.PETROS,J.C.REED,                
JRNL        AUTH 7 W.SHEN,S.K.TAHIR,C.B.THOMPSON,K.J.TOMASELLI,B.WANG,          
JRNL        AUTH 8 M.D.WENDT,H.ZHANG,S.W.FESIK,S.H.ROSENBERG                    
JRNL        TITL   AN INHIBITOR OF BCL-2 FAMILY PROTEINS INDUCES                
JRNL        TITL 2 REGRESSION OF SOLID TUMOURS                                  
JRNL        REF    NATURE                        V. 435   677 2005              
JRNL        REFN                   ISSN 0028-0836                               
JRNL        PMID   15902208                                                     
JRNL        DOI    10.1038/NATURE03579                                          
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR 3.1                                           
REMARK   3   AUTHORS     : BRUNGER                                              
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1YSW COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-MAR-05.                  
REMARK 100 THE RCSB ID CODE IS RCSB031892.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 8.0                                
REMARK 210  IONIC STRENGTH                 : 25 MM                              
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 1 MM BCL-2 U-15N,13C, 25 MM        
REMARK 210                                   DEUTERATED TRIS, 1 MM              
REMARK 210                                   DEUTERATED DITHIOTHREITOL,         
REMARK 210                                   100% D2O                           
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D_13C-SEPARATED_NOESY; 3D_        
REMARK 210                                   13C-EDITED_12C-FILTERED_NOESY      
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : DRX                                
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NULL                               
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : NULL                               
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : NULL                               
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
REMARK 210                                                                      
REMARK 210 REMARK: NULL                                                         
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 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    HIS A   181     OG1  THR A   184              1.81            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
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   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    TYR A   7   CE2   TYR A   7   CD2    -0.341                       
REMARK 500    TYR A  16   CZ    TYR A  16   CE2    -0.158                       
REMARK 500    THR A 184   CB    THR A 184   OG1     0.524                       
REMARK 500    GLY A 200   C     GLY A 200   O       0.851                       
REMARK 500    GLY A 200   C     PRO A 201   N      -0.247                       
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    TYR A   7   CG  -  CD2 -  CE2 ANGL. DEV. = -40.1 DEGREES          
REMARK 500    TYR A   7   OH  -  CZ  -  CE2 ANGL. DEV. =  36.7 DEGREES          
REMARK 500    TYR A   7   CE1 -  CZ  -  CE2 ANGL. DEV. = -37.1 DEGREES          
REMARK 500    TYR A   7   CZ  -  CE2 -  CD2 ANGL. DEV. =  38.4 DEGREES          
REMARK 500    TYR A  16   CG  -  CD2 -  CE2 ANGL. DEV. = -34.3 DEGREES          
REMARK 500    TYR A  16   OH  -  CZ  -  CE2 ANGL. DEV. =  27.5 DEGREES          
REMARK 500    TYR A  16   CE1 -  CZ  -  CE2 ANGL. DEV. = -34.0 DEGREES          
REMARK 500    TYR A  16   CZ  -  CE2 -  CD2 ANGL. DEV. =  19.2 DEGREES          
REMARK 500    THR A 184   CA  -  CB  -  OG1 ANGL. DEV. = -23.4 DEGREES          
REMARK 500    GLY A 200   N   -  CA  -  C   ANGL. DEV. =  31.7 DEGREES          
REMARK 500    GLY A 200   CA  -  C   -  O   ANGL. DEV. = -38.3 DEGREES          
REMARK 500    PRO A 201   CA  -  C   -  N   ANGL. DEV. =  29.3 DEGREES          
REMARK 500    PRO A 201   O   -  C   -  N   ANGL. DEV. = -37.2 DEGREES          
REMARK 500    PRO A 201   C   -  N   -  CA  ANGL. DEV. =  33.8 DEGREES          
REMARK 500    PRO A 201   C   -  N   -  CD  ANGL. DEV. = -40.6 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    ALA A   2       76.36   -166.09                                   
REMARK 500    ALA A  30      -77.71    -73.52                                   
REMARK 500    GLU A  36       87.68     59.74                                   
REMARK 500    THR A  39      -66.84     69.84                                   
REMARK 500    GLU A  40       32.90   -149.64                                   
REMARK 500    ALA A  41      152.57     67.44                                   
REMARK 500    ARG A 107       35.06   -164.97                                   
REMARK 500    ASP A 108      -70.35   -127.29                                   
REMARK 500    HIS A 117     -168.28     73.36                                   
REMARK 500    THR A 119      144.66    177.49                                   
REMARK 500    ARG A 161      -79.43    -91.14                                   
REMARK 500    GLU A 162       39.61    179.50                                   
REMARK 500    HIS A 181      -67.27   -134.30                                   
REMARK 500    TYR A 199       60.46   -111.27                                   
REMARK 500    PRO A 201      173.47    -11.26                                   
REMARK 500    MET A 203      -80.93     64.26                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
REMARK 500                                                                      
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
REMARK 500                                 MODEL     OMEGA                      
REMARK 500 GLY A  200     PRO A  201                 -116.18                    
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 A  16         0.14    SIDE CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY                                       
REMARK 500                                                                      
REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY                       
REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER                 
REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;                     
REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;                            
REMARK 500 I=INSERTION CODE).                                                   
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        ANGLE                                           
REMARK 500    GLY A 200        104.76                                           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE 43B A 1000                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1G5M   RELATED DB: PDB                                   
REMARK 900 SOLUTION STRUCTURE OF SAME PROTEIN, ISOFORM 1, UNCOMPLEXED           
REMARK 900 RELATED ID: 1GJH   RELATED DB: PDB                                   
REMARK 900 SOLUTION STRUCTURE OF SAME PROTEIN, ISOFORM 2, UNCOMPLEXED           
REMARK 900 RELATED ID: 1YSG   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 1YSI   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 1YSX   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 1YSN   RELATED DB: PDB                                   
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 RESIDUES 49-88 (SEQUENCE DATABASE RESIDUES 45-84)                    
REMARK 999 ARE NOT PRESENT DUE TO A LOOP DELETION.                              
DBREF  1YSW A    1    32  UNP    P10415   BCL2_HUMAN       3     34             
DBREF  1YSW A   89   203  UNP    P10415   BCL2_HUMAN      91    205             
SEQADV 1YSW ASP A   32  UNP  P10415              INSERTION                      
SEQADV 1YSW ASP A   33  UNP  P10415              INSERTION                      
SEQADV 1YSW VAL A   34  UNP  P10415              INSERTION                      
SEQADV 1YSW GLU A   35  UNP  P10415              INSERTION                      
SEQADV 1YSW GLU A   36  UNP  P10415              INSERTION                      
SEQADV 1YSW ASN A   37  UNP  P10415              INSERTION                      
SEQADV 1YSW ARG A   38  UNP  P10415              INSERTION                      
SEQADV 1YSW THR A   39  UNP  P10415              INSERTION                      
SEQADV 1YSW GLU A   40  UNP  P10415              INSERTION                      
SEQADV 1YSW ALA A   41  UNP  P10415              INSERTION                      
SEQADV 1YSW PRO A   42  UNP  P10415              INSERTION                      
SEQADV 1YSW GLU A   43  UNP  P10415              INSERTION                      
SEQADV 1YSW GLY A   44  UNP  P10415              INSERTION                      
SEQADV 1YSW THR A   45  UNP  P10415              INSERTION                      
SEQADV 1YSW GLU A   46  UNP  P10415              INSERTION                      
SEQADV 1YSW SER A   47  UNP  P10415              INSERTION                      
SEQADV 1YSW GLU A   48  UNP  P10415              INSERTION                      
SEQRES   1 A  164  HIS ALA GLY ARG THR GLY TYR ASP ASN ARG GLU ILE VAL          
SEQRES   2 A  164  MET LYS TYR ILE HIS TYR LYS LEU SER GLN ARG GLY TYR          
SEQRES   3 A  164  GLU TRP ASP ALA GLY ASP ASP VAL GLU GLU ASN ARG THR          
SEQRES   4 A  164  GLU ALA PRO GLU GLY THR GLU SER GLU VAL VAL HIS LEU          
SEQRES   5 A  164  THR LEU ARG GLN ALA GLY ASP ASP PHE SER ARG ARG TYR          
SEQRES   6 A  164  ARG ARG ASP PHE ALA GLU MET SER SER GLN LEU HIS LEU          
SEQRES   7 A  164  THR PRO PHE THR ALA ARG GLY ARG PHE ALA THR VAL VAL          
SEQRES   8 A  164  GLU GLU LEU PHE ARG ASP GLY VAL ASN TRP GLY ARG ILE          
SEQRES   9 A  164  VAL ALA PHE PHE GLU PHE GLY GLY VAL MET CYS VAL GLU          
SEQRES  10 A  164  SER VAL ASN ARG GLU MET SER PRO LEU VAL ASP ASN ILE          
SEQRES  11 A  164  ALA LEU TRP MET THR GLU TYR LEU ASN ARG HIS LEU HIS          
SEQRES  12 A  164  THR TRP ILE GLN ASP ASN GLY GLY TRP ASP ALA PHE VAL          
SEQRES  13 A  164  GLU LEU TYR GLY PRO SER MET ARG                              
HET    43B  A1000      78                                                       
HETNAM     43B 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-              
HETNAM   2 43B  YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)                              
HETNAM   3 43B  ETHYL]AMINO}BENZENESULFONAMIDE                                  
FORMUL   2  43B    C36 H30 N4 O5 S3                                             
HELIX    1   1 ASP A    8  GLN A   23  1                                  16    
HELIX    2   2 GLY A   44  TYR A  105  1                                  22    
HELIX    3   3 ASP A  108  HIS A  117  1                                  10    
HELIX    4   4 THR A  119  PHE A  135  1                                  17    
HELIX    5   5 ASN A  140  GLU A  162  1                                  23    
HELIX    6   6 PRO A  165  HIS A  181  1                                  17    
HELIX    7   7 HIS A  181  ASN A  189  1                                   9    
HELIX    8   8 GLY A  191  TYR A  199  1                                   9    
SITE     1 AC1 15 ALA A  97  ASP A 100  PHE A 101  TYR A 105                    
SITE     2 AC1 15 PHE A 109  MET A 112  GLU A 133  LEU A 134                    
SITE     3 AC1 15 TRP A 141  GLY A 142  VAL A 145  ALA A 146                    
SITE     4 AC1 15 PHE A 150  PHE A 195  TYR A 199                               
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                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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