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Database: PDB
Entry: 4ZEQ
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Original site: 4ZEQ 
HEADER    APOPTOSIS                               20-APR-15   4ZEQ              
TITLE     CRYSTAL STRUCTURE OF HUMAN BFL-1 IN COMPLEX WITH TBID BH3 PEPTIDE,    
TITLE    2 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET HX9247               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: BCL-2-RELATED PROTEIN A1;                                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: BCL-2-LIKE PROTEIN 5,BCL2-L-5,HEMOPOIETIC-SPECIFIC EARLY    
COMPND   5 RESPONSE PROTEIN,PROTEIN BFL-1,PROTEIN GRS;                          
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MOL_ID: 2;                                                           
COMPND   8 MOLECULE: BH3-INTERACTING DOMAIN DEATH AGONIST;                      
COMPND   9 CHAIN: B;                                                            
COMPND  10 FRAGMENT: UNP RESIDUES 125-150;                                      
COMPND  11 SYNONYM: P22 BID,BID;                                                
COMPND  12 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: BCL2A1, BCL2L5, BFL1, GRS, HBPA1;                              
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 MOL_ID: 2;                                                           
SOURCE   9 SYNTHETIC: YES;                                                      
SOURCE  10 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  11 ORGANISM_COMMON: HUMAN;                                              
SOURCE  12 ORGANISM_TAXID: 9606                                                 
KEYWDS    APOPTOSIS, BCL-2 FAMILY, COMPLEX, BH3 ONLY, STRUCTURAL GENOMICS, PSI- 
KEYWDS   2 BIOLOGY, NORTHEAST STRUCTURAL GENOMICS CONSORTIUM, NESG              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    R.GUAN,R.XIAO,L.MAO,G.T.MONTELIONE,NORTHEAST STRUCTURAL GENOMICS      
AUTHOR   2 CONSORTIUM (NESG)                                                    
REVDAT   4   27-NOV-19 4ZEQ    1       REMARK                                   
REVDAT   3   20-JUL-16 4ZEQ    1       REMARK                                   
REVDAT   2   20-MAY-15 4ZEQ    1       REMARK ATOM   HETATM                     
REVDAT   1   06-MAY-15 4ZEQ    0                                                
JRNL        AUTH   R.GUAN,R.XIAO,L.MAO,C.GELINAS,G.T.MONTELIONE                 
JRNL        TITL   CRYSTAL STRUCTURE OF HUMAN BFL-1 IN COMPLEX WITH TBID BH3    
JRNL        TITL 2 PEPTIDE                                                      
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.80 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.8.0049                                      
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,              
REMARK   3               : NICHOLLS,WINN,LONG,VAGIN                             
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 42.19                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 13436                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.198                           
REMARK   3   R VALUE            (WORKING SET) : 0.196                           
REMARK   3   FREE R VALUE                     : 0.239                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.100                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 722                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.80                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.85                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 930                          
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 93.77                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3500                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 63                           
REMARK   3   BIN FREE R VALUE                    : 0.3690                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1411                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 39                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 47.72                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.59000                                             
REMARK   3    B22 (A**2) : -1.63000                                             
REMARK   3    B33 (A**2) : 1.64000                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : -0.09000                                             
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.160         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.146         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.132         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 9.514         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.966                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.948                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1458 ; 0.005 ; 0.019       
REMARK   3   BOND LENGTHS OTHERS               (A):  1405 ; 0.001 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  1975 ; 0.919 ; 1.949       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  3227 ; 0.747 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   179 ; 4.182 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    76 ;33.852 ;24.868       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   262 ;11.493 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    10 ;10.529 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   215 ; 0.058 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1679 ; 0.003 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):   349 ; 0.001 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):   704 ; 1.944 ; 2.724       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):   703 ; 1.942 ; 2.717       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):   878 ; 3.169 ; 4.064       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):   879 ; 3.167 ; 4.073       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   754 ; 2.439 ; 3.012       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):   754 ; 2.439 ; 3.012       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  1094 ; 3.972 ; 4.423       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  1721 ; 6.806 ;21.504       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  1717 ; 6.790 ;21.473       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 2                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A     3        A   151                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -9.1140   7.9290  -6.3750              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0223 T22:   0.1276                                     
REMARK   3      T33:   0.0570 T12:   0.0002                                     
REMARK   3      T13:  -0.0145 T23:  -0.0201                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.4774 L22:   4.3820                                     
REMARK   3      L33:   2.3476 L12:   1.5110                                     
REMARK   3      L13:   0.7041 L23:  -0.8656                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0758 S12:   0.1614 S13:   0.2383                       
REMARK   3      S21:  -0.1217 S22:  -0.0260 S23:   0.0568                       
REMARK   3      S31:  -0.1532 S32:   0.0855 S33:   0.1018                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   B    79        B   104                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -7.8910  -0.4920 -17.7190              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3112 T22:   0.2923                                     
REMARK   3      T33:   0.1406 T12:  -0.0104                                     
REMARK   3      T13:   0.0730 T23:  -0.0963                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.9272 L22:  17.5095                                     
REMARK   3      L33:  13.1327 L12:   3.0755                                     
REMARK   3      L13:  -1.9468 L23: -12.2293                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.2892 S12:   0.2188 S13:  -0.3515                       
REMARK   3      S21:  -0.7250 S22:  -0.0913 S23:  -0.3657                       
REMARK   3      S31:   0.5875 S32:   0.3978 S33:   0.3805                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.00                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 4ZEQ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 21-APR-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000209132.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 28-MAY-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.8-7.0                            
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU MICROMAX-007 HF             
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.54178                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS IV++                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : D*TREK                             
REMARK 200  DATA SCALING SOFTWARE          : D*TREK                             
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 14163                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.800                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 42.190                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.3                               
REMARK 200  DATA REDUNDANCY                : 5.570                              
REMARK 200  R MERGE                    (I) : 0.04800                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 14.6000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.80                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.86                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 94.4                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 5.61                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.48600                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.900                              
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: 3MQP                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 33.40                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.85                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: SODIUM MALONATE, PH 6.4, VAPOR           
REMARK 280  DIFFUSION, HANGING DROP, TEMPERATURE 295K                           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y+1/2,-Z                                             
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       21.73450            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 1910 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 9230 ANGSTROM**2                        
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -20.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
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    -9                                                      
REMARK 465     GLY A    -8                                                      
REMARK 465     HIS A    -7                                                      
REMARK 465     HIS A    -6                                                      
REMARK 465     HIS A    -5                                                      
REMARK 465     HIS A    -4                                                      
REMARK 465     HIS A    -3                                                      
REMARK 465     HIS A    -2                                                      
REMARK 465     SER A    -1                                                      
REMARK 465     HIS A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     THR A     2                                                      
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    CYS A   4       -2.80     75.43                                   
REMARK 500    PRO B 103      104.26    -57.57                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: NESG-HX9247   RELATED DB: TARGETTRACK                    
DBREF  4ZEQ A    1   151  UNP    Q16548   B2LA1_HUMAN      1    151             
DBREF  4ZEQ B   79   104  UNP    P55957   BID_HUMAN      125    150             
SEQADV 4ZEQ MET A   -9  UNP  Q16548              INITIATING METHIONINE          
SEQADV 4ZEQ GLY A   -8  UNP  Q16548              EXPRESSION TAG                 
SEQADV 4ZEQ HIS A   -7  UNP  Q16548              EXPRESSION TAG                 
SEQADV 4ZEQ HIS A   -6  UNP  Q16548              EXPRESSION TAG                 
SEQADV 4ZEQ HIS A   -5  UNP  Q16548              EXPRESSION TAG                 
SEQADV 4ZEQ HIS A   -4  UNP  Q16548              EXPRESSION TAG                 
SEQADV 4ZEQ HIS A   -3  UNP  Q16548              EXPRESSION TAG                 
SEQADV 4ZEQ HIS A   -2  UNP  Q16548              EXPRESSION TAG                 
SEQADV 4ZEQ SER A   -1  UNP  Q16548              EXPRESSION TAG                 
SEQADV 4ZEQ HIS A    0  UNP  Q16548              EXPRESSION TAG                 
SEQRES   1 A  161  MET GLY HIS HIS HIS HIS HIS HIS SER HIS MET THR ASP          
SEQRES   2 A  161  CYS GLU PHE GLY TYR ILE TYR ARG LEU ALA GLN ASP TYR          
SEQRES   3 A  161  LEU GLN CYS VAL LEU GLN ILE PRO GLN PRO GLY SER GLY          
SEQRES   4 A  161  PRO SER LYS THR SER ARG VAL LEU GLN ASN VAL ALA PHE          
SEQRES   5 A  161  SER VAL GLN LYS GLU VAL GLU LYS ASN LEU LYS SER CYS          
SEQRES   6 A  161  LEU ASP ASN VAL ASN VAL VAL SER VAL ASP THR ALA ARG          
SEQRES   7 A  161  THR LEU PHE ASN GLN VAL MET GLU LYS GLU PHE GLU ASP          
SEQRES   8 A  161  GLY ILE ILE ASN TRP GLY ARG ILE VAL THR ILE PHE ALA          
SEQRES   9 A  161  PHE GLU GLY ILE LEU ILE LYS LYS LEU LEU ARG GLN GLN          
SEQRES  10 A  161  ILE ALA PRO ASP VAL ASP THR TYR LYS GLU ILE SER TYR          
SEQRES  11 A  161  PHE VAL ALA GLU PHE ILE MET ASN ASN THR GLY GLU TRP          
SEQRES  12 A  161  ILE ARG GLN ASN GLY GLY TRP GLU ASN GLY PHE VAL LYS          
SEQRES  13 A  161  LYS PHE GLU PRO LYS                                          
SEQRES   1 B   26  GLN GLU ASP ILE ILE ARG ASN ILE ALA ARG HIS LEU ALA          
SEQRES   2 B   26  GLN VAL GLY ASP SER MET ASP ARG SER ILE PRO PRO GLY          
FORMUL   3  HOH   *39(H2 O)                                                     
HELIX    1 AA1 GLU A    5  LEU A   21  1                                  17    
HELIX    2 AA2 SER A   31  LEU A   52  1                                  22    
HELIX    3 AA3 LEU A   52  ASN A   58  1                                   7    
HELIX    4 AA4 SER A   63  GLU A   80  1                                  18    
HELIX    5 AA5 ASN A   85  GLN A  107  1                                  23    
HELIX    6 AA6 ASP A  113  ASN A  137  1                                  25    
HELIX    7 AA7 GLY A  138  GLY A  143  1                                   6    
HELIX    8 AA8 GLY A  143  GLU A  149  1                                   7    
HELIX    9 AA9 ASP B   81  ILE B  101  1                                  21    
CISPEP   1 GLY A   27    SER A   28          0        -1.65                     
CRYST1   43.339   43.469   46.263  90.00 114.21  90.00 P 1 21 1      2          
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      0.023074  0.000000  0.010375        0.00000                         
SCALE2      0.000000  0.023005  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.023700        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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