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Database: PDB
Entry: 2XA0
LinkDB: 2XA0
Original site: 2XA0 
HEADER    APOPTOSIS                               25-MAR-10   2XA0              
TITLE     CRYSTAL STRUCTURE OF BCL-2 IN COMPLEX WITH A BAX BH3                  
TITLE    2 PEPTIDE                                                              
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: APOPTOSIS REGULATOR BCL-2;                                 
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: RESIDUES 1-207;                                            
COMPND   5 SYNONYM: BCL-2;                                                      
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MOL_ID: 2;                                                           
COMPND   8 MOLECULE: APOPTOSIS REGULATOR BAX;                                   
COMPND   9 CHAIN: C, D;                                                         
COMPND  10 FRAGMENT: BH3 DOMAIN, RESIDUES 52-82;                                
COMPND  11 SYNONYM: BAX                                                         
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)RIG;                              
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PPROEX HTA;                               
SOURCE  10 MOL_ID: 2;                                                           
SOURCE  11 SYNTHETIC: YES;                                                      
SOURCE  12 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE  13 ORGANISM_COMMON: MOUSE;                                              
SOURCE  14 ORGANISM_TAXID: 10090                                                
KEYWDS    APOPTOSIS, CELL DEATH                                                 
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    B.KU,B.H.OH                                                           
REVDAT   2   01-JUN-11 2XA0    1       JRNL                                     
REVDAT   1   24-NOV-10 2XA0    0                                                
JRNL        AUTH   B.KU,C.LIANG,J.U.JUNG,B.H.OH                                 
JRNL        TITL   EVIDENCE THAT INHIBITION OF BAX ACTIVATION BY BCL- 2         
JRNL        TITL 2 INVOLVES ITS TIGHT AND PREFERENTIAL INTERACTION WITH THE     
JRNL        TITL 3 BH3 DOMAIN OF BAX.                                           
JRNL        REF    CELL RES.                     V.  21   627 2011              
JRNL        REFN                   ISSN 1001-0602                               
JRNL        PMID   21060336                                                     
JRNL        DOI    10.1038/CR.2010.149                                          
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.70 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : NULL                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.70                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 30.0                           
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 1.0                            
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 94.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 14476                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.2223                          
REMARK   3   FREE R VALUE                     : 0.2422                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.6                             
REMARK   3   FREE R VALUE TEST SET COUNT      : 708                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2712                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 21                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.222                                               
REMARK   3    B22 (A**2) : -0.222                                               
REMARK   3    B33 (A**2) : 0.443                                                
REMARK   3    B12 (A**2) : 0.000                                                
REMARK   3    B13 (A**2) : 0.000                                                
REMARK   3    B23 (A**2) : 0.000                                                
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.0092                          
REMARK   3   BOND ANGLES            (DEGREES) : 1.363                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : 0.4                                                  
REMARK   3   BSOL        : 44.8143                                              
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: RESIDUES 35-50 OF BCL-2 ARE REPLACED      
REMARK   3  WITH RESIDUES 33-48 OF BCL-XL TO SOLUBILIZE THE PROTEIN AS          
REMARK   3  REPORTED EARLIER ( PETROS ET AL, PROC NATL ACAD SCI U S A 98,       
REMARK   3  3012-3017(2001)) . HOWEVER, THE FINAL MODEL DOES NOT INCLUDE        
REMARK   3  THE ENTIRE BCL- XL SUBSTITUTION REGION, WHOSE ELECTRON              
REMARK   3  DENSITIES WERE NOT OBSERVED.                                        
REMARK   4                                                                      
REMARK   4 2XA0 COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 28-SEP-10.                  
REMARK 100 THE PDBE ID CODE IS EBI-43418.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : 93                                 
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : PAL/PLS                            
REMARK 200  BEAMLINE                       : 4A                                 
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1                                  
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : NULL                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 14540                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.70                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.00                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 1.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 93.9                               
REMARK 200  DATA REDUNDANCY                : 9.7                                
REMARK 200  R MERGE                    (I) : 0.08                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 30.40                              
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.70                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.75                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 75.3                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.1                                
REMARK 200  R MERGE FOR SHELL          (I) : 0.22                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 4.50                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: PDB ENTRY 1G5M                                       
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 58.23                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.94                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M SODIUM ACETATE (PH 4.2),           
REMARK 280  3.0 M SODIUM FORMATE                                                
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31 2 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+1/3                                            
REMARK 290       3555   -X+Y,-X,Z+2/3                                           
REMARK 290       4555   Y,X,-Z                                                  
REMARK 290       5555   X-Y,-Y,-Z+2/3                                           
REMARK 290       6555   -X,-X+Y,-Z+1/3                                          
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       46.28333            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       92.56667            
REMARK 290   SMTRY1   4 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   5  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       92.56667            
REMARK 290   SMTRY1   6 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       46.28333            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 2230 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 8290 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -12.1 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, C                                  
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 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 2270 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 8510 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -14.3 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, D                                  
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 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A     1                                                      
REMARK 465     ALA A     2                                                      
REMARK 465     HIS A     3                                                      
REMARK 465     ALA A     4                                                      
REMARK 465     GLY A     5                                                      
REMARK 465     ARG A     6                                                      
REMARK 465     THR A     7                                                      
REMARK 465     GLY A     8                                                      
REMARK 465     TYR A     9                                                      
REMARK 465     ALA A    32                                                      
REMARK 465     GLY A    33                                                      
REMARK 465     ASP A    34                                                      
REMARK 465     VAL A    35                                                      
REMARK 465     GLY A    36                                                      
REMARK 465     ALA A    37                                                      
REMARK 465     ALA A    38                                                      
REMARK 465     PRO A    39                                                      
REMARK 465     PRO A    40                                                      
REMARK 465     GLY A    41                                                      
REMARK 465     ALA A    42                                                      
REMARK 465     ALA A    43                                                      
REMARK 465     PRO A    44                                                      
REMARK 465     ALA A    45                                                      
REMARK 465     PRO A    46                                                      
REMARK 465     GLY A    47                                                      
REMARK 465     ILE A    48                                                      
REMARK 465     PHE A    49                                                      
REMARK 465     SER A    50                                                      
REMARK 465     SER A    51                                                      
REMARK 465     GLN A    52                                                      
REMARK 465     PRO A    53                                                      
REMARK 465     GLY A    54                                                      
REMARK 465     HIS A    55                                                      
REMARK 465     THR A    56                                                      
REMARK 465     PRO A    57                                                      
REMARK 465     HIS A    58                                                      
REMARK 465     PRO A    59                                                      
REMARK 465     ALA A    60                                                      
REMARK 465     ALA A    61                                                      
REMARK 465     SER A    62                                                      
REMARK 465     ARG A    63                                                      
REMARK 465     ASP A    64                                                      
REMARK 465     PRO A    65                                                      
REMARK 465     VAL A    66                                                      
REMARK 465     ALA A    67                                                      
REMARK 465     ARG A    68                                                      
REMARK 465     THR A    69                                                      
REMARK 465     SER A    70                                                      
REMARK 465     PRO A    71                                                      
REMARK 465     LEU A    72                                                      
REMARK 465     GLN A    73                                                      
REMARK 465     THR A    74                                                      
REMARK 465     PRO A    75                                                      
REMARK 465     ALA A    76                                                      
REMARK 465     ALA A    77                                                      
REMARK 465     PRO A    78                                                      
REMARK 465     GLY A    79                                                      
REMARK 465     ALA A    80                                                      
REMARK 465     ALA A    81                                                      
REMARK 465     ALA A    82                                                      
REMARK 465     GLY A    83                                                      
REMARK 465     PRO A    84                                                      
REMARK 465     ALA A    85                                                      
REMARK 465     LEU A    86                                                      
REMARK 465     SER A    87                                                      
REMARK 465     PRO A    88                                                      
REMARK 465     VAL A    89                                                      
REMARK 465     PRO A    90                                                      
REMARK 465     PRO A    91                                                      
REMARK 465     ARG A   207                                                      
REMARK 465     MET B     1                                                      
REMARK 465     ALA B     2                                                      
REMARK 465     HIS B     3                                                      
REMARK 465     ALA B     4                                                      
REMARK 465     GLY B     5                                                      
REMARK 465     ARG B     6                                                      
REMARK 465     THR B     7                                                      
REMARK 465     GLY B     8                                                      
REMARK 465     TYR B     9                                                      
REMARK 465     ALA B    32                                                      
REMARK 465     GLY B    33                                                      
REMARK 465     ASP B    34                                                      
REMARK 465     VAL B    35                                                      
REMARK 465     GLY B    36                                                      
REMARK 465     ALA B    37                                                      
REMARK 465     ALA B    38                                                      
REMARK 465     PRO B    39                                                      
REMARK 465     PRO B    40                                                      
REMARK 465     GLY B    41                                                      
REMARK 465     ALA B    42                                                      
REMARK 465     ALA B    43                                                      
REMARK 465     PRO B    44                                                      
REMARK 465     ALA B    45                                                      
REMARK 465     PRO B    46                                                      
REMARK 465     GLY B    47                                                      
REMARK 465     ILE B    48                                                      
REMARK 465     PHE B    49                                                      
REMARK 465     SER B    50                                                      
REMARK 465     SER B    51                                                      
REMARK 465     GLN B    52                                                      
REMARK 465     PRO B    53                                                      
REMARK 465     GLY B    54                                                      
REMARK 465     HIS B    55                                                      
REMARK 465     THR B    56                                                      
REMARK 465     PRO B    57                                                      
REMARK 465     HIS B    58                                                      
REMARK 465     PRO B    59                                                      
REMARK 465     ALA B    60                                                      
REMARK 465     ALA B    61                                                      
REMARK 465     SER B    62                                                      
REMARK 465     ARG B    63                                                      
REMARK 465     ASP B    64                                                      
REMARK 465     PRO B    65                                                      
REMARK 465     VAL B    66                                                      
REMARK 465     ALA B    67                                                      
REMARK 465     ARG B    68                                                      
REMARK 465     THR B    69                                                      
REMARK 465     SER B    70                                                      
REMARK 465     PRO B    71                                                      
REMARK 465     LEU B    72                                                      
REMARK 465     GLN B    73                                                      
REMARK 465     THR B    74                                                      
REMARK 465     PRO B    75                                                      
REMARK 465     ALA B    76                                                      
REMARK 465     ALA B    77                                                      
REMARK 465     PRO B    78                                                      
REMARK 465     GLY B    79                                                      
REMARK 465     ALA B    80                                                      
REMARK 465     ALA B    81                                                      
REMARK 465     ALA B    82                                                      
REMARK 465     GLY B    83                                                      
REMARK 465     PRO B    84                                                      
REMARK 465     ALA B    85                                                      
REMARK 465     LEU B    86                                                      
REMARK 465     SER B    87                                                      
REMARK 465     PRO B    88                                                      
REMARK 465     VAL B    89                                                      
REMARK 465     PRO B    90                                                      
REMARK 465     PRO B    91                                                      
REMARK 465     ARG B   207                                                      
REMARK 465     GLN C    52                                                      
REMARK 465     ASP C    53                                                      
REMARK 465     ALA C    54                                                      
REMARK 465     SER C    55                                                      
REMARK 465     THR C    56                                                      
REMARK 465     GLN D    52                                                      
REMARK 465     ASP D    53                                                      
REMARK 465     ALA D    54                                                      
REMARK 465     SER D    55                                                      
REMARK 465     THR D    56                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
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   OH   TYR A    28     OD1  ASN A   163              1.98            
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    THR B 122   N   -  CA  -  C   ANGL. DEV. = -17.0 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    GLN A  25       -3.17    -56.73                                   
REMARK 500    GLU A 114      133.60    -35.48                                   
REMARK 500    MET A 166       33.12   -148.96                                   
REMARK 500    PRO A 204        7.88    -63.14                                   
REMARK 500    ARG B 109       23.96    -76.48                                   
REMARK 500    MET B 166       43.17   -156.33                                   
REMARK 500    THR B 187      -74.92    -51.31                                   
REMARK 500    PRO B 204        7.36    -63.60                                   
REMARK 500    ALA C  81       10.00    -58.13                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 650                                                                      
REMARK 650 HELIX                                                                
REMARK 650 DETERMINATION METHOD: AUTHOR PROVIDED.                               
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1YSW   RELATED DB: PDB                                   
REMARK 900  SOLUTION STRUCTURE OF THE ANTI-APOPTOTIC                            
REMARK 900  PROTEIN BCL-2COMPLEXED WITH AN ACYL-                                
REMARK 900  SULFONAMIDE-BASED LIGAND                                            
REMARK 900 RELATED ID: 2W3L   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF CHIMAERIC BCL2-XL AND                          
REMARK 900  PHENYL TETRAHYDROISOQUINOLINE AMIDE COMPLEX                         
REMARK 900 RELATED ID: 1G5M   RELATED DB: PDB                                   
REMARK 900  HUMAN BCL-2, ISOFORM 1                                              
REMARK 900 RELATED ID: 1GJH   RELATED DB: PDB                                   
REMARK 900  HUMAN BCL-2, ISOFORM 2                                              
DBREF  2XA0 A    1   207  UNP    P10415   BCL2_HUMAN       1    207             
DBREF  2XA0 B    1   207  UNP    P10415   BCL2_HUMAN       1    207             
DBREF  2XA0 C   52    82  UNP    Q07813   BAX_MOUSE       52     82             
DBREF  2XA0 D   52    82  UNP    Q07813   BAX_MOUSE       52     82             
SEQRES   1 A  207  MET ALA HIS ALA GLY ARG THR GLY TYR ASP ASN ARG GLU          
SEQRES   2 A  207  ILE VAL MET LYS TYR ILE HIS TYR LYS LEU SER GLN ARG          
SEQRES   3 A  207  GLY TYR GLU TRP ASP ALA GLY ASP VAL GLY ALA ALA PRO          
SEQRES   4 A  207  PRO GLY ALA ALA PRO ALA PRO GLY ILE PHE SER SER GLN          
SEQRES   5 A  207  PRO GLY HIS THR PRO HIS PRO ALA ALA SER ARG ASP PRO          
SEQRES   6 A  207  VAL ALA ARG THR SER PRO LEU GLN THR PRO ALA ALA PRO          
SEQRES   7 A  207  GLY ALA ALA ALA GLY PRO ALA LEU SER PRO VAL PRO PRO          
SEQRES   8 A  207  VAL VAL HIS LEU THR LEU ARG GLN ALA GLY ASP ASP PHE          
SEQRES   9 A  207  SER ARG ARG TYR ARG ARG ASP PHE ALA GLU MET SER SER          
SEQRES  10 A  207  GLN LEU HIS LEU THR PRO PHE THR ALA ARG GLY ARG PHE          
SEQRES  11 A  207  ALA THR VAL VAL GLU GLU LEU PHE ARG ASP GLY VAL ASN          
SEQRES  12 A  207  TRP GLY ARG ILE VAL ALA PHE PHE GLU PHE GLY GLY VAL          
SEQRES  13 A  207  MET CYS VAL GLU SER VAL ASN ARG GLU MET SER PRO LEU          
SEQRES  14 A  207  VAL ASP ASN ILE ALA LEU TRP MET THR GLU TYR LEU ASN          
SEQRES  15 A  207  ARG HIS LEU HIS THR TRP ILE GLN ASP ASN GLY GLY TRP          
SEQRES  16 A  207  ASP ALA PHE VAL GLU LEU TYR GLY PRO SER MET ARG              
SEQRES   1 B  207  MET ALA HIS ALA GLY ARG THR GLY TYR ASP ASN ARG GLU          
SEQRES   2 B  207  ILE VAL MET LYS TYR ILE HIS TYR LYS LEU SER GLN ARG          
SEQRES   3 B  207  GLY TYR GLU TRP ASP ALA GLY ASP VAL GLY ALA ALA PRO          
SEQRES   4 B  207  PRO GLY ALA ALA PRO ALA PRO GLY ILE PHE SER SER GLN          
SEQRES   5 B  207  PRO GLY HIS THR PRO HIS PRO ALA ALA SER ARG ASP PRO          
SEQRES   6 B  207  VAL ALA ARG THR SER PRO LEU GLN THR PRO ALA ALA PRO          
SEQRES   7 B  207  GLY ALA ALA ALA GLY PRO ALA LEU SER PRO VAL PRO PRO          
SEQRES   8 B  207  VAL VAL HIS LEU THR LEU ARG GLN ALA GLY ASP ASP PHE          
SEQRES   9 B  207  SER ARG ARG TYR ARG ARG ASP PHE ALA GLU MET SER SER          
SEQRES  10 B  207  GLN LEU HIS LEU THR PRO PHE THR ALA ARG GLY ARG PHE          
SEQRES  11 B  207  ALA THR VAL VAL GLU GLU LEU PHE ARG ASP GLY VAL ASN          
SEQRES  12 B  207  TRP GLY ARG ILE VAL ALA PHE PHE GLU PHE GLY GLY VAL          
SEQRES  13 B  207  MET CYS VAL GLU SER VAL ASN ARG GLU MET SER PRO LEU          
SEQRES  14 B  207  VAL ASP ASN ILE ALA LEU TRP MET THR GLU TYR LEU ASN          
SEQRES  15 B  207  ARG HIS LEU HIS THR TRP ILE GLN ASP ASN GLY GLY TRP          
SEQRES  16 B  207  ASP ALA PHE VAL GLU LEU TYR GLY PRO SER MET ARG              
SEQRES   1 C   31  GLN ASP ALA SER THR LYS LYS LEU SER GLU CYS LEU ARG          
SEQRES   2 C   31  ARG ILE GLY ASP GLU LEU ASP SER ASN MET GLU LEU GLN          
SEQRES   3 C   31  ARG MET ILE ALA ASP                                          
SEQRES   1 D   31  GLN ASP ALA SER THR LYS LYS LEU SER GLU CYS LEU ARG          
SEQRES   2 D   31  ARG ILE GLY ASP GLU LEU ASP SER ASN MET GLU LEU GLN          
SEQRES   3 D   31  ARG MET ILE ALA ASP                                          
FORMUL   5  HOH   *21(H2 O)                                                     
HELIX    1   1 ASN A   11  ARG A   26  1                                  16    
HELIX    2   2 VAL A   93  PHE A  112  1                                  20    
HELIX    3   3 MET A  115  GLN A  118  5                                   4    
HELIX    4   4 THR A  125  ARG A  139  1                                  15    
HELIX    5   5 TRP A  144  ARG A  164  1                                  21    
HELIX    6   6 PRO A  168  LEU A  185  1                                  18    
HELIX    7   7 LEU A  185  ASN A  192  1                                   8    
HELIX    8   8 TRP A  195  GLY A  203  1                                   9    
HELIX    9   9 ASN B   11  ARG B   26  1                                  16    
HELIX   10  10 VAL B   93  PHE B  112  1                                  20    
HELIX   11  11 MET B  115  GLN B  118  5                                   4    
HELIX   12  12 THR B  125  ARG B  139  1                                  15    
HELIX   13  13 TRP B  144  ARG B  164  1                                  21    
HELIX   14  14 PRO B  168  LEU B  185  1                                  18    
HELIX   15  15 LEU B  185  ASN B  192  1                                   8    
HELIX   16  16 TRP B  195  GLY B  203  1                                   9    
HELIX   17  17 LEU C   59  ALA C   81  1                                  23    
HELIX   18  18 LEU D   59  ALA D   81  1                                  23    
CRYST1   81.973   81.973  138.850  90.00  90.00 120.00 P 31 2 1     12          
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      0.012199  0.007043  0.000000        0.00000                         
SCALE2      0.000000  0.014086  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007202        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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