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Database: PDB
Entry: 5AGX
LinkDB: 5AGX
Original site: 5AGX 
HEADER    APOPTOSIS                               04-FEB-15   5AGX              
TITLE     BCL-2 ALPHA BETA-1 LINEAR COMPLEX                                     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: APOPTOSIS REGULATOR BCL-2, BCL-2-LIKE PROTEIN 1,           
COMPND   3  APOPTOSIS REGULATOR BCL-2;                                          
COMPND   4 CHAIN: A;                                                            
COMPND   5 FRAGMENT: RESIDUES 1-34,29-44,92-207;                                
COMPND   6 SYNONYM: BCL2-L-1, APOPTOSIS REGULATOR BCL-X;                        
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 OTHER_DETAILS: CONTAINS RESIDUES 1-34,92-207 OF BCL-2 AND THE        
COMPND   9  UNSTRUCTURED LOOP BETWEEN RESIDUES 35-91 REPLACED IS WITH RESIDUES  
COMPND  10  35-50 OF BCL-XL;                                                    
COMPND  11 MOL_ID: 2;                                                           
COMPND  12 MOLECULE: APOPTOSIS REGULATOR BCL-2, BCL-2-LIKE PROTEIN 1,           
COMPND  13  APOPTOSIS REGULATOR BCL-2;                                          
COMPND  14 CHAIN: B;                                                            
COMPND  15 FRAGMENT: RESIDUES 1-34,29-44,92-207;                                
COMPND  16 SYNONYM: BCL2-L-1, APOPTOSIS REGULATOR BCL-X;                        
COMPND  17 ENGINEERED: YES;                                                     
COMPND  18 OTHER_DETAILS: CONTAINS RESIDUES 1-34,92-207 OF BCL-2 AND THE        
COMPND  19  UNSTRUCTURED LOOP BETWEEN RESIDUES 35-91 REPLACED IS WITH RESIDUES  
COMPND  20  35-50 OF BCL-XL;                                                    
COMPND  21 MOL_ID: 3;                                                           
COMPND  22 MOLECULE: BCL-2-LIKE PROTEIN 11;                                     
COMPND  23 CHAIN: C, D;                                                         
COMPND  24 FRAGMENT: BIM BH3, RESIDUES 146-166;                                 
COMPND  25 SYNONYM: BCL2-L-11, BCL2-INTERACTING MEDIATOR OF CELL DEATH;         
COMPND  26 OTHER_DETAILS: BIM BH3 WITH CYCLIC BETA AMINO ACIDS AT RESIDUES      
COMPND  27  2,6,16 AND PENTENY AMINO ACIDS AT RESIDUES 9,13                     
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);                                 
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PGEX-6P-3;                                
SOURCE  10 MOL_ID: 2;                                                           
SOURCE  11 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  12 ORGANISM_COMMON: HUMAN;                                              
SOURCE  13 ORGANISM_TAXID: 9606;                                                
SOURCE  14 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  15 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE  16 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE  17 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  18 EXPRESSION_SYSTEM_PLASMID: PGEX-6P-3;                                
SOURCE  19 MOL_ID: 3;                                                           
SOURCE  20 SYNTHETIC: YES;                                                      
SOURCE  21 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  22 ORGANISM_COMMON: HUMAN;                                              
SOURCE  23 ORGANISM_TAXID: 9606                                                 
KEYWDS    FOLDAMER, BIM, APOPTOSIS                                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    B.J.SMITH,E.F LEE,J.W.CHECCO,S.H.GELLMAN,W.D.FAIRLIE                  
REVDAT   2   23-SEP-15 5AGX    1       JRNL                                     
REVDAT   1   09-SEP-15 5AGX    0                                                
JRNL        AUTH   J.W.CHECCO,E.F.LEE,M.EVANGELISTA,N.SLEEBS,K.RODGERS,         
JRNL        AUTH 2 A.PETTIKIRIARACHCHI,N.KERSHAW,G.A.EDDINGER,D.G.BELAIR,       
JRNL        AUTH 3 J.L.WILSON,C.H.ELLER,R.T.RAINES,W.L.MURPHY,B.J.SMITH,        
JRNL        AUTH 4 S.H.GELLMAN,W.D.FAIRLIE                                      
JRNL        TITL   ALPHA BETA PEPTIDE FOLDAMERS TARGETING INTRACELLULAR         
JRNL        TITL 2 PROTEIN-PROTEIN INTERACTIONS WITH ACTIVITY ON LIVING CELLS   
JRNL        REF    J.AM.CHEM.SOC.                V. 137 11365 2015              
JRNL        REFN                   ISSN 0002-7863                               
JRNL        PMID   26317395                                                     
JRNL        DOI    10.1021/JACS.5B05896                                         
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.24 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.9_1692)                     
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.24                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 40.009                         
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.36                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.93                          
REMARK   3   NUMBER OF REFLECTIONS             : 20250                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.1906                          
REMARK   3   R VALUE            (WORKING SET) : 0.1878                          
REMARK   3   FREE R VALUE                     : 0.2447                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.0                             
REMARK   3   FREE R VALUE TEST SET COUNT      : 1013                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 40.0151 -  4.2840    1.00     2931   155  0.1647 0.2137        
REMARK   3     2  4.2840 -  3.4009    1.00     2767   145  0.1728 0.2256        
REMARK   3     3  3.4009 -  2.9711    1.00     2743   145  0.2097 0.2662        
REMARK   3     4  2.9711 -  2.6996    1.00     2723   143  0.2022 0.2343        
REMARK   3     5  2.6996 -  2.5061    1.00     2705   142  0.2017 0.3084        
REMARK   3     6  2.5061 -  2.3584    1.00     2703   143  0.2147 0.2613        
REMARK   3     7  2.3584 -  2.2403    0.99     2665   140  0.2630 0.3823        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.29             
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 25.41            
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) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.007           2773                                  
REMARK   3   ANGLE     :  1.105           3773                                  
REMARK   3   CHIRALITY :  0.042            391                                  
REMARK   3   PLANARITY :  0.005            483                                  
REMARK   3   DIHEDRAL  : 23.231           1008                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: ALL                                                    
REMARK   3    ORIGIN FOR THE GROUP (A):  96.6440  79.1155   8.9341              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1879 T22:   0.2929                                     
REMARK   3      T33:   0.2442 T12:   0.0486                                     
REMARK   3      T13:  -0.0111 T23:  -0.0035                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.6971 L22:   4.1170                                     
REMARK   3      L33:   2.9561 L12:   1.4727                                     
REMARK   3      L13:   0.7502 L23:   1.9377                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0340 S12:   0.0672 S13:  -0.0838                       
REMARK   3      S21:  -0.0545 S22:  -0.1406 S23:   0.1295                       
REMARK   3      S31:   0.0744 S32:  -0.0622 S33:   0.1575                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5AGX COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 18-FEB-15.                  
REMARK 100 THE PDBE ID CODE IS EBI-62951.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 19-SEP-14                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : AUSTRALIAN SYNCHROTRON             
REMARK 200  BEAMLINE                       : MX2                                
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9537                             
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          : XDS                                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 20251                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.24                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 40.00                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 14.2                               
REMARK 200  R MERGE                    (I) : 0.07                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 29.20                              
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.24                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.32                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.2                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 14.0                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.78                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.89                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: UNPUBLISHED BCL-2 BECLIN BH3 COMPLEX                 
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 47.40                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.34                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PH 7.0                                   
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 21 2                        
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,-Y,Z+1/2                                             
REMARK 290       3555   -Y+1/2,X+1/2,Z+3/4                                      
REMARK 290       4555   Y+1/2,-X+1/2,Z+1/4                                      
REMARK 290       5555   -X+1/2,Y+1/2,-Z+3/4                                     
REMARK 290       6555   X+1/2,-Y+1/2,-Z+1/4                                     
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   -Y,-X,-Z+1/2                                            
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 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       54.36950            
REMARK 290   SMTRY1   3  0.000000 -1.000000  0.000000       43.02700            
REMARK 290   SMTRY2   3  1.000000  0.000000  0.000000       43.02700            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       81.55425            
REMARK 290   SMTRY1   4  0.000000  1.000000  0.000000       43.02700            
REMARK 290   SMTRY2   4 -1.000000  0.000000  0.000000       43.02700            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       27.18475            
REMARK 290   SMTRY1   5 -1.000000  0.000000  0.000000       43.02700            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       43.02700            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       81.55425            
REMARK 290   SMTRY1   6  1.000000  0.000000  0.000000       43.02700            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       43.02700            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       27.18475            
REMARK 290   SMTRY1   7  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   7  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       54.36950            
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: 2280 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 8110 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -15.4 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, 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 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: 2120 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 8310 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -13.9 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, 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 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    33                                                      
REMARK 465     ASP A    34                                                      
REMARK 465     ASP A    76                                                      
REMARK 465     VAL A    77                                                      
REMARK 465     GLU A    78                                                      
REMARK 465     GLU A    79                                                      
REMARK 465     ASN A    80                                                      
REMARK 465     ARG A    81                                                      
REMARK 465     THR A    82                                                      
REMARK 465     GLU A    83                                                      
REMARK 465     ALA A    84                                                      
REMARK 465     PRO A    85                                                      
REMARK 465     GLU A    86                                                      
REMARK 465     GLY A    87                                                      
REMARK 465     THR A    88                                                      
REMARK 465     GLU A    89                                                      
REMARK 465     SER A   205                                                      
REMARK 465     MET A   206                                                      
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    33                                                      
REMARK 465     ASP B    34                                                      
REMARK 465     ASP B    76                                                      
REMARK 465     VAL B    77                                                      
REMARK 465     GLU B    78                                                      
REMARK 465     GLU B    79                                                      
REMARK 465     ASN B    80                                                      
REMARK 465     ARG B    81                                                      
REMARK 465     THR B    82                                                      
REMARK 465     GLU B    83                                                      
REMARK 465     ALA B    84                                                      
REMARK 465     PRO B    85                                                      
REMARK 465     GLU B    86                                                      
REMARK 465     GLY B    87                                                      
REMARK 465     THR B    88                                                      
REMARK 465     SER B   205                                                      
REMARK 465     MET B   206                                                      
REMARK 465     ARG B   207                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     TYR A   9    CG   CD1  CD2  CE1  CE2  CZ   OH                    
REMARK 470     GLU A  91    CG   CD   OE1  OE2                                  
REMARK 470     ARG A 109    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ARG A 110    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ALA A 113    CB                                                  
REMARK 470     GLN A 118    CG   CD   OE1  NE2                                  
REMARK 470     HIS A 120    CG   ND1  CD2  CE1  NE2                             
REMARK 470     ARG A 164    NE   CZ   NH1  NH2                                  
REMARK 470     TYR B   9    CG   CD1  CD2  CE1  CE2  CZ   OH                    
REMARK 470     GLU B  89    CG   CD   OE1  OE2                                  
REMARK 470     GLU B  91    CG   CD   OE1  OE2                                  
REMARK 470     ARG B 110    NE   CZ   NH1  NH2                                  
REMARK 470     ALA B 113    CB                                                  
REMARK 470     GLN B 118    CG   CD   OE1  NE2                                  
REMARK 470     ARG B 164    CD   NE   CZ   NH1  NH2                             
REMARK 470     ARG C  20    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ARG C  21    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     ARG D  21    CG   CD   NE   CZ   NH1  NH2                        
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    18     OE2  GLU A   152              2.18            
REMARK 500   OD1  ASP A   103     NH1  ARG A   106              2.14            
REMARK 500   OH   TYR B    18     OE2  GLU B   152              2.08            
REMARK 500   OG   SER B   105     OE1  GLU B   152              2.12            
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    XCP C   2   CA  -  C   -  N   ANGL. DEV. = -14.1 DEGREES          
REMARK 500    XCP D   2   CA  -  C   -  N   ANGL. DEV. = -15.9 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    TYR A   9     -102.10     85.22                                   
REMARK 500    TYR B   9     -150.82   -170.45                                   
REMARK 500    XCP C   2      -86.65     -6.95                                   
REMARK 500    XCP C  16      -77.81    -22.88                                   
REMARK 500    XCP D   2      -89.61     -3.40                                   
REMARK 500    XCP D  16      -74.91    -23.53                                   
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 ILE C    1     XCP C    2                  138.02                    
REMARK 500 ASN C   15     XCP C   16                  139.36                    
REMARK 500 ILE D    1     XCP D    2                  139.66                    
REMARK 500 ASN D   15     XCP D   16                  139.88                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY                                       
REMARK 500                                                                      
REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY                       
REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER                 
REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME;                     
REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;                            
REMARK 500 I=INSERTION CODE).                                                   
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        ANGLE                                           
REMARK 500    XCP C   2         16.72                                           
REMARK 500    XCP C  16         18.06                                           
REMARK 500    XCP D   2         16.78                                           
REMARK 500    XCP D  16         17.17                                           
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500    XCP C   2      -102.5      L          D   WRONG HAND              
REMARK 500    XCP C  16      -108.9      L          D   WRONG HAND              
REMARK 500    XCP D   2      -102.6      L          D   WRONG HAND              
REMARK 500    XCP D  16      -107.9      L          D   WRONG HAND              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 5AGW   RELATED DB: PDB                                   
REMARK 900  BCL-2 ALPHA BETA-1 COMPLEX                                          
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 BCL-2 WITH THE UNSTRUCTURED LOOP BETWEEN RESIDUES 35-91              
REMARK 999 REPLACED WITH RESIDUES 35-50 OF BCL-XL                               
DBREF  5AGX A    1    34  UNP    P10415   BCL2_HUMAN       1     34             
DBREF  5AGX A   76    91  UNP    Q07817   B2CL1_HUMAN     29     44             
DBREF  5AGX A   92   207  UNP    P10415   BCL2_HUMAN      92    207             
DBREF  5AGX B    1    34  UNP    P10415   BCL2_HUMAN       1     34             
DBREF  5AGX B   76    91  UNP    Q07817   B2CL1_HUMAN     29     44             
DBREF  5AGX B   92   207  UNP    P10415   BCL2_HUMAN      92    207             
DBREF  5AGX C    1    21  UNP    O43521   B2L11_HUMAN    146    166             
DBREF  5AGX D    1    21  UNP    O43521   B2L11_HUMAN    146    166             
SEQADV 5AGX ACE C   -1  UNP  O43521              EXPRESSION TAG                 
SEQADV 5AGX ACE D   -1  UNP  O43521              EXPRESSION TAG                 
SEQADV 5AGX XCP C    2  UNP  O43521    TRP   147 ENGINEERED MUTATION            
SEQADV 5AGX AJE C    6  UNP  O43521    GLU   151 ENGINEERED MUTATION            
SEQADV 5AGX MH8 C    9  UNP  O43521    ARG   154 ENGINEERED MUTATION            
SEQADV 5AGX MH8 C   13  UNP  O43521    GLU   158 ENGINEERED MUTATION            
SEQADV 5AGX XCP C   16  UNP  O43521    ALA   161 ENGINEERED MUTATION            
SEQADV 5AGX XCP D    2  UNP  O43521    TRP   147 ENGINEERED MUTATION            
SEQADV 5AGX AJE D    6  UNP  O43521    GLU   151 ENGINEERED MUTATION            
SEQADV 5AGX MH8 D    9  UNP  O43521    ARG   154 ENGINEERED MUTATION            
SEQADV 5AGX MH8 D   13  UNP  O43521    GLU   158 ENGINEERED MUTATION            
SEQADV 5AGX XCP D   16  UNP  O43521    ALA   161 ENGINEERED MUTATION            
SEQRES   1 A  166  MET ALA HIS ALA GLY ARG THR GLY TYR ASP ASN ARG GLU          
SEQRES   2 A  166  ILE VAL MET LYS TYR ILE HIS TYR LYS LEU SER GLN ARG          
SEQRES   3 A  166  GLY TYR GLU TRP ASP ALA GLY ASP ASP VAL GLU GLU ASN          
SEQRES   4 A  166  ARG THR GLU ALA PRO GLU GLY THR GLU SER GLU VAL VAL          
SEQRES   5 A  166  HIS LEU THR LEU ARG GLN ALA GLY ASP ASP PHE SER ARG          
SEQRES   6 A  166  ARG TYR ARG ARG ASP PHE ALA GLU MET SER SER GLN LEU          
SEQRES   7 A  166  HIS LEU THR PRO PHE THR ALA ARG GLY ARG PHE ALA THR          
SEQRES   8 A  166  VAL VAL GLU GLU LEU PHE ARG ASP GLY VAL ASN TRP GLY          
SEQRES   9 A  166  ARG ILE VAL ALA PHE PHE GLU PHE GLY GLY VAL MET CYS          
SEQRES  10 A  166  VAL GLU SER VAL ASN ARG GLU MET SER PRO LEU VAL ASP          
SEQRES  11 A  166  ASN ILE ALA LEU TRP MET THR GLU TYR LEU ASN ARG HIS          
SEQRES  12 A  166  LEU HIS THR TRP ILE GLN ASP ASN GLY GLY TRP ASP ALA          
SEQRES  13 A  166  PHE VAL GLU LEU TYR GLY PRO SER MET ARG                      
SEQRES   1 B  166  MET ALA HIS ALA GLY ARG THR GLY TYR ASP ASN ARG GLU          
SEQRES   2 B  166  ILE VAL MET LYS TYR ILE HIS TYR LYS LEU SER GLN ARG          
SEQRES   3 B  166  GLY TYR GLU TRP ASP ALA GLY ASP ASP VAL GLU GLU ASN          
SEQRES   4 B  166  ARG THR GLU ALA PRO GLU GLY THR GLU SER GLU VAL VAL          
SEQRES   5 B  166  HIS LEU THR LEU ARG GLN ALA GLY ASP ASP PHE SER ARG          
SEQRES   6 B  166  ARG TYR ARG ARG ASP PHE ALA GLU MET SER SER GLN LEU          
SEQRES   7 B  166  HIS LEU THR PRO PHE THR ALA ARG GLY ARG PHE ALA THR          
SEQRES   8 B  166  VAL VAL GLU GLU LEU PHE ARG ASP GLY VAL ASN TRP GLY          
SEQRES   9 B  166  ARG ILE VAL ALA PHE PHE GLU PHE GLY GLY VAL MET CYS          
SEQRES  10 B  166  VAL GLU SER VAL ASN ARG GLU MET SER PRO LEU VAL ASP          
SEQRES  11 B  166  ASN ILE ALA ILE TRP MET THR GLU TYR LEU ASN ARG HIS          
SEQRES  12 B  166  LEU HIS THR TRP ILE GLN ASP ASN GLY GLY TRP ASP ALA          
SEQRES  13 B  166  PHE VAL GLU LEU TYR GLY PRO SER MET ARG                      
SEQRES   1 C   22  ACE ILE XCP ILE ALA GLN AJE LEU ARG MH8 ILE GLY ASP          
SEQRES   2 C   22  MH8 PHE ASN XCP TYR TYR ALA ARG ARG                          
SEQRES   1 D   22  ACE ILE XCP ILE ALA GLN AJE LEU ARG MH8 ILE GLY ASP          
SEQRES   2 D   22  MH8 PHE ASN XCP TYR TYR ALA ARG ARG                          
HET    ACE  C  -1       3                                                       
HET    XCP  C   2       8                                                       
HET    AJE  C   6      15                                                       
HET    MH8  C   9      10                                                       
HET    MH8  C  13      10                                                       
HET    XCP  C  16       8                                                       
HET    ACE  D  -1       3                                                       
HET    XCP  D   2       8                                                       
HET    AJE  D   6      15                                                       
HET    MH8  D   9      10                                                       
HET    MH8  D  13      10                                                       
HET    XCP  D  16       8                                                       
HETNAM     ACE ACETYL GROUP                                                     
HETNAM     XCP (1S,2S)-2-AMINOCYCLOPENTANECARBOXYLIC ACID                       
HETNAM     AJE (3S,4R)-4-AMINO-1-(3-CARBOXYPROPANOYL)                           
HETNAM   2 AJE  PYRROLIDINE-3-CARBOXYLIC ACID                                   
HETNAM     MH8 (2S)-2-AMINO-2-METHYLHEPT-6-ENOIC ACID                           
FORMUL   3  ACE    2(C2 H4 O)                                                   
FORMUL   3  XCP    4(C6 H11 N O2)                                               
FORMUL   3  AJE    2(C9 H14 N2 O5)                                              
FORMUL   3  MH8    4(C8 H15 N O2)                                               
FORMUL   5  HOH   *44(H2 O)                                                     
HELIX    1   1 ASP A   10  ARG A   26  1                                  17    
HELIX    2   2 SER A   90  TYR A  108  1                                  19    
HELIX    3   3 ARG A  109  ALA A  113  5                                   5    
HELIX    4   4 GLU A  114  HIS A  120  1                                   7    
HELIX    5   5 THR A  125  PHE A  138  1                                  14    
HELIX    6   6 ASN A  143  ARG A  164  1                                  22    
HELIX    7   7 PRO A  168  LEU A  185  1                                  18    
HELIX    8   8 LEU A  185  ASN A  192  1                                   8    
HELIX    9   9 GLY A  193  GLY A  203  1                                  11    
HELIX   10  10 ASP B   10  ARG B   26  1                                  17    
HELIX   11  11 SER B   90  TYR B  108  1                                  19    
HELIX   12  12 ARG B  109  ALA B  113  5                                   5    
HELIX   13  13 GLU B  114  HIS B  120  1                                   7    
HELIX   14  14 THR B  125  PHE B  138  1                                  14    
HELIX   15  15 ASN B  143  ARG B  164  1                                  22    
HELIX   16  16 SER B  167  LEU B  185  1                                  19    
HELIX   17  17 LEU B  185  ASN B  192  1                                   8    
HELIX   18  18 GLY B  193  GLY B  203  1                                  11    
LINK         C   ACE C  -1                 N   ILE C   1     1555   1555  1.32  
LINK         C   ILE C   1                 N   XCP C   2     1555   1555  1.33  
LINK         C   XCP C   2                 N   ILE C   3     1555   1555  1.33  
LINK         C   GLN C   5                 N   AJE C   6     1555   1555  1.33  
LINK         C   AJE C   6                 N   LEU C   7     1555   1555  1.33  
LINK         C   ARG C   8                 N   MH8 C   9     1555   1555  1.33  
LINK         C   MH8 C   9                 N   ILE C  10     1555   1555  1.32  
LINK         C   ASP C  12                 N   MH8 C  13     1555   1555  1.33  
LINK         C   MH8 C  13                 N   PHE C  14     1555   1555  1.33  
LINK         C   ASN C  15                 N   XCP C  16     1555   1555  1.34  
LINK         C   XCP C  16                 N   TYR C  17     1555   1555  1.33  
LINK         C   ACE D  -1                 N   ILE D   1     1555   1555  1.33  
LINK         C   ILE D   1                 N   XCP D   2     1555   1555  1.33  
LINK         C   XCP D   2                 N   ILE D   3     1555   1555  1.33  
LINK         C   GLN D   5                 N   AJE D   6     1555   1555  1.33  
LINK         C   AJE D   6                 N   LEU D   7     1555   1555  1.33  
LINK         C   ARG D   8                 N   MH8 D   9     1555   1555  1.34  
LINK         C   MH8 D   9                 N   ILE D  10     1555   1555  1.33  
LINK         C   ASP D  12                 N   MH8 D  13     1555   1555  1.33  
LINK         C   MH8 D  13                 N   PHE D  14     1555   1555  1.33  
LINK         C   ASN D  15                 N   XCP D  16     1555   1555  1.34  
LINK         C   XCP D  16                 N   TYR D  17     1555   1555  1.33  
CRYST1   86.054   86.054  108.739  90.00  90.00  90.00 P 43 21 2    16          
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      0.011621  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011621  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.009196        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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