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Database: PDB
Entry: 2O22
LinkDB: 2O22
Original site: 2O22 
HEADER    APOPTOSIS                               29-NOV-06   2O22              
TITLE     SOLUTION STRUCTURE OF THE ANTI-APOPTOTIC PROTEIN BCL-2 IN COMPLEX WITH
TITLE    2 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                                               
EXPDTA    SOLUTION NMR                                                          
AUTHOR    M.BRUNCKO,T.K.OOST,B.A.BELLI,H.DING,M.K.JOSEPH,A.KUNZER,D.MARTINEAU,  
AUTHOR   2 W.J.MCCLELLAN,M.MITTEN,S.C.NG,P.M.NIMMER,T.OLTERSDORF,C.M.PARK,      
AUTHOR   3 A.M.PETROS,A.R.SHOEMAKER,X.SONG,X.WANG,M.D.WENDT,H.ZHANG,S.W.FESIK,  
AUTHOR   4 S.H.ROSENBERG,S.W.ELMORE                                             
REVDAT   3   22-DEC-10 2O22    1       REMARK                                   
REVDAT   2   24-FEB-09 2O22    1       VERSN                                    
REVDAT   1   27-FEB-07 2O22    0                                                
JRNL        AUTH   M.BRUNCKO,T.K.OOST,B.A.BELLI,H.DING,M.K.JOSEPH,A.KUNZER,     
JRNL        AUTH 2 D.MARTINEAU,W.J.MCCLELLAN,M.MITTEN,S.C.NG,P.M.NIMMER,        
JRNL        AUTH 3 T.OLTERSDORF,C.M.PARK,A.M.PETROS,A.R.SHOEMAKER,X.SONG,       
JRNL        AUTH 4 X.WANG,M.D.WENDT,H.ZHANG,S.W.FESIK,S.H.ROSENBERG,S.W.ELMORE  
JRNL        TITL   STUDIES LEADING TO POTENT, DUAL INHIBITORS OF BCL-2 AND      
JRNL        TITL 2 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   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 2O22 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 RCSB040588.                                      
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                : 25 MM TRIS BUFFER; 150 MM SODIUM   
REMARK 210                                   CHLORIDE; 90% H2O, 10% 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 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   HA3  GLY A   142    HN17  LIU A  1000              1.57            
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       73.08    178.15                                   
REMARK 500    ARG A   4       31.28   -144.90                                   
REMARK 500    GLU A  27       91.64    -54.94                                   
REMARK 500    GLU A  36       83.95     47.48                                   
REMARK 500    ARG A  38       57.77   -107.98                                   
REMARK 500    THR A  39      -78.50    -50.38                                   
REMARK 500    ALA A  41      150.90     68.51                                   
REMARK 500    GLU A  46      -72.62    -53.54                                   
REMARK 500    ASP A 108      -70.76   -174.72                                   
REMARK 500    HIS A 117      172.01     60.14                                   
REMARK 500    THR A 119      134.85    177.71                                   
REMARK 500    ASP A 137      -61.58   -106.66                                   
REMARK 500    ARG A 161      -74.73    -87.96                                   
REMARK 500    GLU A 162       61.61   -178.48                                   
REMARK 500    MET A 163       44.92   -150.06                                   
REMARK 500    HIS A 181      -55.08   -127.97                                   
REMARK 500    ASN A 189       52.47   -111.10                                   
REMARK 500    TYR A 199       53.88   -107.07                                   
REMARK 500    PRO A 201      158.75    -44.22                                   
REMARK 500    SER A 202       98.81    -47.14                                   
REMARK 500    MET A 203      -78.20     83.27                                   
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 LIU A 1000                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2O1Y   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 2O21   RELATED DB: PDB                                   
DBREF  2O22 A    1    32  UNP    P10415   BCL2_HUMAN       3     34             
DBREF  2O22 A   33    48  UNP    Q07817   BCLX_HUMAN      29     44             
DBREF  2O22 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    LIU  A1000      77                                                       
HETNAM     LIU N-[(4-{[1,1-DIMETHYL-2-(PHENYLTHIO)ETHYL]AMINO}-3-               
HETNAM   2 LIU  NITROPHENYL)SULFONYL]-4-(4,4-DIMETHYLPIPERIDIN-1-YL)            
HETNAM   3 LIU  BENZAMIDE                                                       
FORMUL   2  LIU    C30 H36 N4 O5 S2                                             
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  ASN A  189  1                                  25    
HELIX    7   7 GLY A  191  TYR A  199  1                                   9    
SITE     1 AC1 10 ALA A  97  PHE A 101  TYR A 105  ASP A 108                    
SITE     2 AC1 10 TRP A 141  GLY A 142  VAL A 145  ALA A 146                    
SITE     3 AC1 10 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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