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Database: PDB
Entry: 2O21
LinkDB: 2O21
Original site: 2O21 
HEADER    APOPTOSIS                               29-NOV-06   2O21              
TITLE     SOLUTION STRUCTURE OF THE ANTI-APOPTOTIC PROTEIN BCL-2 IN             
TITLE    2 COMPLEX 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    APOPTOSIS, COMPLEX, BCL, NMR                                          
EXPDTA    SOLUTION NMR                                                          
AUTHOR    M.BRUNCKO,T.K.OOST,B.A.BELLI,H.DING,M.K.JOSEPH,A.KUNZER,              
AUTHOR   2 D.MARTINEAU,W.J.MCCLELLAN,M.MITTEN,S.C.NG,P.M.NIMMER,                
AUTHOR   3 T.OLTERSDORF,C.M.PARK,A.M.PETROS,A.R.SHOEMAKER,X.SONG,               
AUTHOR   4 X.WANG,M.D.WENDT,H.ZHANG,S.W.FESIK,S.H.ROSENBERG,S.W.ELMORE          
REVDAT   2   24-FEB-09 2O21    1       VERSN                                    
REVDAT   1   27-FEB-07 2O21    0                                                
JRNL        AUTH   M.BRUNCKO,T.K.OOST,B.A.BELLI,H.DING,M.K.JOSEPH,              
JRNL        AUTH 2 A.KUNZER,D.MARTINEAU,W.J.MCCLELLAN,M.MITTEN,S.C.NG,          
JRNL        AUTH 3 P.M.NIMMER,T.OLTERSDORF,C.M.PARK,A.M.PETROS,                 
JRNL        AUTH 4 A.R.SHOEMAKER,X.SONG,X.WANG,M.D.WENDT,H.ZHANG,               
JRNL        AUTH 5 S.W.FESIK,S.H.ROSENBERG,S.W.ELMORE                           
JRNL        TITL   STUDIES LEADING TO POTENT, DUAL INHIBITORS OF                
JRNL        TITL 2 BCL-2 AND BCL-XL.                                            
JRNL        REF    J.MED.CHEM.                   V.  50   641 2007              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   17256834                                                     
JRNL        DOI    10.1021/JM061152T                                            
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER A. T. ETALL                                  
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2O21 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 05-DEC-06.                  
REMARK 100 THE RCSB ID CODE IS RCSB040587.                                      
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 TRIS; 150 MM SODIUM          
REMARK 210                                   CHLORIDE                           
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 25MM TRIS BUFFER; 150 MM           
REMARK 210                                   SODIUM CHLORIDE; 90% H2O, 10%      
REMARK 210                                   D2O                                
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D_13C-SEPARATED_NOESY             
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ, 800 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 : 1                   
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: 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    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    GLY A 200   N   -  CA  -  C   ANGL. DEV. =  31.6 DEGREES          
REMARK 500    GLY A 200   CA  -  C   -  O   ANGL. DEV. = -38.3 DEGREES          
REMARK 500    GLY A 200   CA  -  C   -  N   ANGL. DEV. =  29.3 DEGREES          
REMARK 500    GLY A 200   O   -  C   -  N   ANGL. DEV. = -37.2 DEGREES          
REMARK 500    PRO A 201   C   -  N   -  CA  ANGL. DEV. =  26.1 DEGREES          
REMARK 500    PRO A 201   C   -  N   -  CD  ANGL. DEV. = -32.8 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    ALA A   2       76.36   -166.09                                   
REMARK 500    ALA A  30      -77.73    -73.57                                   
REMARK 500    GLU A  36       87.65     59.72                                   
REMARK 500    THR A  39      -66.82     69.83                                   
REMARK 500    GLU A  40       32.88   -149.64                                   
REMARK 500    ALA A  41      152.55     67.44                                   
REMARK 500    ARG A 107       35.03   -164.99                                   
REMARK 500    ASP A 108      -70.32   -127.28                                   
REMARK 500    HIS A 117     -168.23     73.34                                   
REMARK 500    THR A 119      144.66    177.51                                   
REMARK 500    ARG A 161      -79.42    -91.15                                   
REMARK 500    GLU A 162       39.61    179.51                                   
REMARK 500    HIS A 181      -67.23   -134.30                                   
REMARK 500    TYR A 199       60.45   -111.27                                   
REMARK 500    PRO A 201      173.54    -11.42                                   
REMARK 500    MET A 203      -80.98     64.32                                   
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                 -116.01                    
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, 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        104.80                                           
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: 2O1Y   RELATED DB: PDB                                   
DBREF  2O21 A    1    32  UNP    P10415   BCL2_HUMAN       3     34             
DBREF  2O21 A   33    48  UNP    Q07817   BCLX_HUMAN      29     44             
DBREF  2O21 A   89   204  UNP    P10415   BCL2_HUMAN      92    207             
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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