GenomeNet

Database: PDB
Entry: 4XZ0
LinkDB: 4XZ0
Original site: 4XZ0 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       03-FEB-15   4XZ0              
TITLE     ZAP-70-TSH2:COMPOUND-A COMPLEX                                        
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: TYROSINE-PROTEIN KINASE ZAP-70;                            
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: 70 KDA ZETA-CHAIN ASSOCIATED PROTEIN,SYK-RELATED TYROSINE   
COMPND   5 KINASE;                                                              
COMPND   6 EC: 2.7.10.2;                                                        
COMPND   7 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: ZAP70, SRK;                                                    
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    TYROSINE KINASE, CYSTEINE ADDUCT, TRANSFERASE-TRANSFERASE INHIBITOR   
KEYWDS   2 COMPLEX                                                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    T.BARROS,J.KURIYAN,P.R.VISPERAS,J.A.WINGER                            
REVDAT   4   11-DEC-19 4XZ0    1       REMARK                                   
REVDAT   3   22-NOV-17 4XZ0    1       REMARK                                   
REVDAT   2   13-SEP-17 4XZ0    1       SOURCE REMARK                            
REVDAT   1   17-JUN-15 4XZ0    0                                                
JRNL        AUTH   P.R.VISPERAS,J.A.WINGER,T.M.HORTON,N.H.SHAH,D.J.AUM,A.TAO,   
JRNL        AUTH 2 T.BARROS,Q.YAN,C.G.WILSON,M.R.ARKIN,A.WEISS,J.KURIYAN        
JRNL        TITL   MODIFICATION BY COVALENT REACTION OR OXIDATION OF CYSTEINE   
JRNL        TITL 2 RESIDUES IN THE TANDEM-SH2 DOMAINS OF ZAP-70 AND SYK CAN     
JRNL        TITL 3 BLOCK PHOSPHOPEPTIDE BINDING.                                
JRNL        REF    BIOCHEM. J.                   V. 465   149 2015              
JRNL        REFN                   ESSN 1470-8728                               
JRNL        PMID   25287889                                                     
JRNL        DOI    10.1042/BJ20140793                                           
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.00 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: DEV_1839)                     
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 25.85                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 100.0                          
REMARK   3   NUMBER OF REFLECTIONS             : 21942                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.214                           
REMARK   3   R VALUE            (WORKING SET) : 0.212                           
REMARK   3   FREE R VALUE                     : 0.245                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.940                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1083                            
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 25.8566 -  3.9959    1.00     2673   130  0.1749 0.1960        
REMARK   3     2  3.9959 -  3.1735    1.00     2653   128  0.2028 0.2447        
REMARK   3     3  3.1735 -  2.7729    1.00     2566   151  0.2395 0.2745        
REMARK   3     4  2.7729 -  2.5196    1.00     2606   133  0.2423 0.3033        
REMARK   3     5  2.5196 -  2.3391    1.00     2603   137  0.2599 0.2785        
REMARK   3     6  2.3391 -  2.2013    1.00     2557   140  0.2602 0.2856        
REMARK   3     7  2.2013 -  2.0911    1.00     2641   109  0.2743 0.2933        
REMARK   3     8  2.0911 -  2.0001    1.00     2560   155  0.3121 0.3606        
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)     : 0.290            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 30.440           
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      :  0.004           2131                                  
REMARK   3   ANGLE     :  0.856           2886                                  
REMARK   3   CHIRALITY :  0.030            299                                  
REMARK   3   PLANARITY :  0.003            374                                  
REMARK   3   DIHEDRAL  : 13.813            801                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
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 4XZ0 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-APR-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000206533.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 01-FEB-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 8.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 8.2.1                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.000000                           
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS, XDS                       
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 21977                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.000                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 45.500                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 7.700                              
REMARK 200  R MERGE                    (I) : 0.06000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 16.8000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.00                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.05                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.40                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.96500                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.200                              
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: 2OQ1                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 55.45                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.76                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG 3350, AMMONIUM SULFATE, TCEP, PH     
REMARK 280  8.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K                
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 63                             
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z                                                
REMARK 290       3555   -X+Y,-X,Z                                               
REMARK 290       4555   -X,-Y,Z+1/2                                             
REMARK 290       5555   Y,-X+Y,Z+1/2                                            
REMARK 290       6555   X-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 -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        0.00000            
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        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       26.40850            
REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       26.40850            
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       26.40850            
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: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 460 ANGSTROM**2                           
REMARK 350 SURFACE AREA OF THE COMPLEX: 12800 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -33.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 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     GLY A    -2                                                      
REMARK 465     PRO A    -1                                                      
REMARK 465     SER A   258                                                      
REMARK 465     ALA A   259                                                      
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    MET A  29     -154.08     57.26                                   
REMARK 500    ALA A  30      138.76    105.20                                   
REMARK 500    VAL A  54       36.49     37.79                                   
REMARK 500    ASP A  90      111.75   -167.38                                   
REMARK 500    ARG A  99      -86.11   -120.52                                   
REMARK 500    CYS A 102       74.01    -66.52                                   
REMARK 500    GLU A 134      -76.22   -126.23                                   
REMARK 500    GLN A 140      -53.39     70.08                                   
REMARK 500    LYS A 251      -79.03   -118.37                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 600                                                                      
REMARK 600 HETEROGEN                                                            
REMARK 600                                                                      
REMARK 600 STARTING COMPOUND A (4N5):1-(3-{5-[(3-CHLOROBENZYL)SULFONYL]-1H-     
REMARK 600 TETRAZOL-1-YL}PHENYL)ETHANONE, ATOM CAF OF 4N5 A 301 COVALENTLY      
REMARK 600 LINKED TO SG ATOM OF CYS A 117 IN THIS STRUCTURE.                    
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 4N5 A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 302                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 303                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4XZ1   RELATED DB: PDB                                   
REMARK 900 ZAP-70-TSH2:COMPOUND-B ADDUCT                                        
DBREF  4XZ0 A    1   259  UNP    P43403   ZAP70_HUMAN      1    259             
SEQADV 4XZ0 GLY A   -2  UNP  P43403              EXPRESSION TAG                 
SEQADV 4XZ0 PRO A   -1  UNP  P43403              EXPRESSION TAG                 
SEQADV 4XZ0 HIS A    0  UNP  P43403              EXPRESSION TAG                 
SEQRES   1 A  262  GLY PRO HIS MET PRO ASP PRO ALA ALA HIS LEU PRO PHE          
SEQRES   2 A  262  PHE TYR GLY SER ILE SER ARG ALA GLU ALA GLU GLU HIS          
SEQRES   3 A  262  LEU LYS LEU ALA GLY MET ALA ASP GLY LEU PHE LEU LEU          
SEQRES   4 A  262  ARG GLN CYS LEU ARG SER LEU GLY GLY TYR VAL LEU SER          
SEQRES   5 A  262  LEU VAL HIS ASP VAL ARG PHE HIS HIS PHE PRO ILE GLU          
SEQRES   6 A  262  ARG GLN LEU ASN GLY THR TYR ALA ILE ALA GLY GLY LYS          
SEQRES   7 A  262  ALA HIS CYS GLY PRO ALA GLU LEU CYS GLU PHE TYR SER          
SEQRES   8 A  262  ARG ASP PRO ASP GLY LEU PRO CYS ASN LEU ARG LYS PRO          
SEQRES   9 A  262  CYS ASN ARG PRO SER GLY LEU GLU PRO GLN PRO GLY VAL          
SEQRES  10 A  262  PHE ASP CYS LEU ARG ASP ALA MET VAL ARG ASP TYR VAL          
SEQRES  11 A  262  ARG GLN THR TRP LYS LEU GLU GLY GLU ALA LEU GLU GLN          
SEQRES  12 A  262  ALA ILE ILE SER GLN ALA PRO GLN VAL GLU LYS LEU ILE          
SEQRES  13 A  262  ALA THR THR ALA HIS GLU ARG MET PRO TRP TYR HIS SER          
SEQRES  14 A  262  SER LEU THR ARG GLU GLU ALA GLU ARG LYS LEU TYR SER          
SEQRES  15 A  262  GLY ALA GLN THR ASP GLY LYS PHE LEU LEU ARG PRO ARG          
SEQRES  16 A  262  LYS GLU GLN GLY THR TYR ALA LEU SER LEU ILE TYR GLY          
SEQRES  17 A  262  LYS THR VAL TYR HIS TYR LEU ILE SER GLN ASP LYS ALA          
SEQRES  18 A  262  GLY LYS TYR CYS ILE PRO GLU GLY THR LYS PHE ASP THR          
SEQRES  19 A  262  LEU TRP GLN LEU VAL GLU TYR LEU LYS LEU LYS ALA ASP          
SEQRES  20 A  262  GLY LEU ILE TYR CYS LEU LYS GLU ALA CYS PRO ASN SER          
SEQRES  21 A  262  SER ALA                                                      
HET    4N5  A 301      21                                                       
HET    SO4  A 302       5                                                       
HET    SO4  A 303       5                                                       
HETNAM     4N5 1-(3-{5-[(3-CHLOROBENZYL)SULFONYL]-1H-TETRAZOL-1-                
HETNAM   2 4N5  YL}PHENYL)ETHANONE                                              
HETNAM     SO4 SULFATE ION                                                      
FORMUL   2  4N5    C16 H13 CL N4 O3 S                                           
FORMUL   3  SO4    2(O4 S 2-)                                                   
FORMUL   5  HOH   *78(H2 O)                                                     
HELIX    1 AA1 SER A   16  LEU A   26  1                                  11    
HELIX    2 AA2 GLY A   79  ASP A   90  1                                  12    
HELIX    3 AA3 GLY A  113  ALA A  121  1                                   9    
HELIX    4 AA4 ALA A  121  LYS A  132  1                                  12    
HELIX    5 AA5 ALA A  137  ILE A  142  1                                   6    
HELIX    6 AA6 ALA A  146  THR A  156  1                                  11    
HELIX    7 AA7 ALA A  157  MET A  161  5                                   5    
HELIX    8 AA8 THR A  169  SER A  179  1                                  11    
HELIX    9 AA9 THR A  231  LYS A  240  1                                  10    
SHEET    1 AA1 4 LEU A  33  GLN A  38  0                                        
SHEET    2 AA1 4 TYR A  46  HIS A  52 -1  O  VAL A  47   N  ARG A  37           
SHEET    3 AA1 4 ARG A  55  ARG A  63 -1  O  HIS A  57   N  LEU A  50           
SHEET    4 AA1 4 TYR A  69  ILE A  71 -1  O  ALA A  70   N  GLU A  62           
SHEET    1 AA2 5 PHE A 187  PRO A 191  0                                        
SHEET    2 AA2 5 TYR A 198  TYR A 204 -1  O  ALA A 199   N  ARG A 190           
SHEET    3 AA2 5 THR A 207  GLN A 215 -1  O  TYR A 209   N  LEU A 202           
SHEET    4 AA2 5 TYR A 221  CYS A 222 -1  O  CYS A 222   N  SER A 214           
SHEET    5 AA2 5 LYS A 228  PHE A 229 -1  O  PHE A 229   N  TYR A 221           
LINK         SG  CYS A 117                 CAF 4N5 A 301     1555   1555  1.76  
CISPEP   1 GLN A  195    GLY A  196          0        -1.06                     
SITE     1 AC1  9 CYS A 117  ALA A 121  MET A 122  MET A 161                    
SITE     2 AC1  9 ARG A 175  TYR A 178  SER A 179  GLN A 182                    
SITE     3 AC1  9 LYS A 206                                                     
SITE     1 AC2  5 ARG A  17  ARG A  37  ARG A  41  TYR A 238                    
SITE     2 AC2  5 HOH A 442                                                     
SITE     1 AC3  3 ARG A 170  ARG A 190  ARG A 192                               
CRYST1  103.418  103.418   52.817  90.00  90.00 120.00 P 63          6          
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      0.009669  0.005583  0.000000        0.00000                         
SCALE2      0.000000  0.011165  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.018933        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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