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Database: PDB
Entry: 2O2F
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Original site: 2O2F 
HEADER    APOPTOSIS                               29-NOV-06   2O2F              
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 2O2F    1       VERSN                                    
REVDAT   1   27-FEB-07 2O2F    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 2O2F COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-DEC-06.                  
REMARK 100 THE RCSB ID CODE IS RCSB040601.                                      
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: 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    ILE A  17       30.63    -94.10                                   
REMARK 500    TYR A  26     -163.39   -162.59                                   
REMARK 500    TRP A  28      170.91     75.65                                   
REMARK 500    ASP A  29      143.76   -179.50                                   
REMARK 500    TYR A 105       54.52    -99.59                                   
REMARK 500    PHE A 121      169.05    -47.30                                   
REMARK 500    PHE A 135       57.89    -93.69                                   
REMARK 500    ARG A 161       32.78    -98.10                                   
REMARK 500    MET A 163       40.78   -144.07                                   
REMARK 500    ARG A 180       32.62   -166.76                                   
REMARK 500    HIS A 181      -57.52   -171.40                                   
REMARK 500    ASN A 189       51.26    -95.09                                   
REMARK 500    LEU A 198      -70.36    -79.56                                   
REMARK 500    TYR A 199       67.67   -107.75                                   
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 LI0 A 1000                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2O1Y   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 2O21   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 2O22   RELATED DB: PDB                                   
DBREF  2O2F A    6    29  UNP    P10415   BCL2_HUMAN       8     31             
DBREF  2O2F A   89   201  UNP    P10415   BCL2_HUMAN      92    204             
SEQADV 2O2F GLU A   48  UNP  P10415              CLONING ARTIFACT               
SEQRES   1 A  138  GLY TYR ASP ASN ARG GLU ILE VAL MET LYS TYR ILE HIS          
SEQRES   2 A  138  TYR LYS LEU SER GLN ARG GLY TYR GLU TRP ASP GLU VAL          
SEQRES   3 A  138  VAL HIS LEU THR LEU ARG GLN ALA GLY ASP ASP PHE SER          
SEQRES   4 A  138  ARG ARG TYR ARG ARG ASP PHE ALA GLU MET SER SER GLN          
SEQRES   5 A  138  LEU HIS LEU THR PRO PHE THR ALA ARG GLY ARG PHE ALA          
SEQRES   6 A  138  THR VAL VAL GLU GLU LEU PHE ARG ASP GLY VAL ASN TRP          
SEQRES   7 A  138  GLY ARG ILE VAL ALA PHE PHE GLU PHE GLY GLY VAL MET          
SEQRES   8 A  138  CYS VAL GLU SER VAL ASN ARG GLU MET SER PRO LEU VAL          
SEQRES   9 A  138  ASP ASN ILE ALA LEU TRP MET THR GLU TYR LEU ASN ARG          
SEQRES  10 A  138  HIS LEU HIS THR TRP ILE GLN ASP ASN GLY GLY TRP ASP          
SEQRES  11 A  138  ALA PHE VAL GLU LEU TYR GLY PRO                              
HET    LI0  A1000      88                                                       
HETNAM     LI0 4-(4-BENZYL-4-METHOXYPIPERIDIN-1-YL)-N-[(4-{[1,1-                
HETNAM   2 LI0  DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-NITROPHENYL)              
HETNAM   3 LI0  SULFONYL]BENZAMIDE                                              
FORMUL   2  LI0    C36 H40 N4 O6 S2                                             
HELIX    1   1 ASP A    8  TYR A   16  1                                   9    
HELIX    2   2 HIS A   18  GLN A   23  1                                   6    
HELIX    3   3 VAL A   90  TYR A  105  1                                  16    
HELIX    4   4 TYR A  105  THR A  119  1                                  15    
HELIX    5   5 THR A  122  PHE A  135  1                                  14    
HELIX    6   6 ASN A  140  ARG A  161  1                                  22    
HELIX    7   7 GLU A  162  SER A  164  5                                   3    
HELIX    8   8 PRO A  165  ASN A  179  1                                  15    
HELIX    9   9 HIS A  181  ASN A  189  1                                   9    
HELIX   10  10 GLY A  190  TYR A  199  1                                  10    
SITE     1 AC1 12 ALA A  97  ASP A 100  TYR A 105  ASP A 108                    
SITE     2 AC1 12 MET A 112  VAL A 130  LEU A 134  TRP A 141                    
SITE     3 AC1 12 GLY A 142  VAL A 145  ALA A 146  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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