GenomeNet

Database: PDB
Entry: 4XZ1
LinkDB: 4XZ1
Original site: 4XZ1 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       03-FEB-15   4XZ1              
TITLE     ZAP-70-TSH2:COMPOUND-B ADDUCT                                         
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;                                                     
COMPND   8 MOL_ID: 2;                                                           
COMPND   9 MOLECULE: DOUBLY PHOSPHORYLATED ITAM PEPTIDE;                        
COMPND  10 CHAIN: B;                                                            
COMPND  11 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;                                        
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    TYROSINE KINASE, CYSTEINE ADDUCT, TRANSFERASE-TRANSFERASE INHIBITOR   
KEYWDS   2 COMPLEX                                                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    T.BARROS,J.KURIYAN,J.A.WINGER,P.R.VISPERAS                            
REVDAT   3   11-DEC-19 4XZ1    1       REMARK                                   
REVDAT   2   13-SEP-17 4XZ1    1       SOURCE REMARK                            
REVDAT   1   29-JUL-15 4XZ1    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.    2.80 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX 1.9_1692                                      
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) : 2.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 47.89                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 7623                           
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.218                           
REMARK   3   R VALUE            (WORKING SET) : 0.216                           
REMARK   3   FREE R VALUE                     : 0.270                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.850                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 370                             
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 47.8965 -  4.0380    1.00     2437   138  0.2013 0.2555        
REMARK   3     2  4.0380 -  3.2053    1.00     2426   121  0.2142 0.2602        
REMARK   3     3  3.2053 -  2.8001    1.00     2390   111  0.2623 0.3487        
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)     : 0.380            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 26.640           
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      :  0.003           2251                                  
REMARK   3   ANGLE     :  0.687           3050                                  
REMARK   3   CHIRALITY :  0.027            316                                  
REMARK   3   PLANARITY :  0.003            396                                  
REMARK   3   DIHEDRAL  : 13.668            844                                  
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 4XZ1 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_1000206553.                                   
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                             : 6.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 8.3.1                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.989999                           
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 : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 7638                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.800                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 47.890                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 3.700                              
REMARK 200  R MERGE                    (I) : 0.13000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 7.8000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.80                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.95                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.70                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.75900                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.900                              
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: 2OQ1                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 48.89                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.41                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG 6000, CALCIUM CHLORIDE, MES, TCEP,   
REMARK 280  PH 6.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K             
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       30.55250            
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: 2280 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 14570 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -15.0 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     GLY A    -2                                                      
REMARK 465     PRO A    -1                                                      
REMARK 465     HIS A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     PRO A     2                                                      
REMARK 465     SER A   257                                                      
REMARK 465     SER A   258                                                      
REMARK 465     ALA A   259                                                      
REMARK 465     CYS B   299                                                      
REMARK 465     GLY B   300                                                      
REMARK 465     ASN B   301                                                      
REMARK 465     GLN B   302                                                      
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    GLN A 145       37.92    -96.07                                   
REMARK 500    PRO A 147      -66.31   -102.69                                   
REMARK 500    SER A 179       87.37    -68.37                                   
REMARK 500    GLN A 195      -61.18     67.87                                   
REMARK 500    LYS A 206      -54.82   -134.13                                   
REMARK 500    ALA A 218      -25.25    106.99                                   
REMARK 500    LYS A 251      -67.62   -138.52                                   
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 LYS A  217     ALA A  218                 -144.50                    
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 600                                                                      
REMARK 600 HETEROGEN                                                            
REMARK 600                                                                      
REMARK 600 COMPOUND B IS 2-[(7-CHLORO-4-NITRO-2,1,3-BENZOXADIAZOL-5-YL)AMINO]   
REMARK 600 ETHANOL. ATOM CAL OF 4N6 A 301 COVALENTLY LINKED TO SG ATOM OF CYS   
REMARK 600 A 78 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 4N6 A 301                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4XZ0   RELATED DB: PDB                                   
REMARK 900 ZAP-70-TSH2:COMPOUND-A COMPLEX                                       
DBREF  4XZ1 A    1   259  UNP    P43403   ZAP70_HUMAN      1    259             
DBREF  4XZ1 B  299   319  PDB    4XZ1     4XZ1           299    319             
SEQADV 4XZ1 GLY A   -2  UNP  P43403              EXPRESSION TAG                 
SEQADV 4XZ1 PRO A   -1  UNP  P43403              EXPRESSION TAG                 
SEQADV 4XZ1 HIS A    0  UNP  P43403              EXPRESSION TAG                 
SEQADV 4XZ1 SER A  117  UNP  P43403    CYS   117 ENGINEERED MUTATION            
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 SER 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                                                      
SEQRES   1 B   21  CYS GLY ASN GLN LEU PTR ASN GLU LEU ASN LEU GLY ARG          
SEQRES   2 B   21  ARG GLU GLU PTR ASP VAL LEU ASP                              
HET    PTR  B 304      23                                                       
HET    PTR  B 315      23                                                       
HET    4N6  A 301      23                                                       
HETNAM     PTR O-PHOSPHOTYROSINE                                                
HETNAM     4N6 2-[(7-CHLORO-4-NITRO-2,1,3-BENZOXADIAZOL-5-YL)                   
HETNAM   2 4N6  AMINO]ETHANOL                                                   
HETSYN     PTR PHOSPHONOTYROSINE                                                
FORMUL   2  PTR    2(C9 H12 N O6 P)                                             
FORMUL   3  4N6    C8 H7 CL N4 O4                                               
HELIX    1 AA1 SER A   16  ALA A   27  1                                  12    
HELIX    2 AA2 GLY A   79  SER A   88  1                                  10    
HELIX    3 AA3 GLY A  113  LYS A  132  1                                  20    
HELIX    4 AA4 GLU A  134  GLN A  145  1                                  12    
HELIX    5 AA5 GLN A  148  THR A  156  1                                   9    
HELIX    6 AA6 ALA A  157  MET A  161  5                                   5    
HELIX    7 AA7 THR A  169  SER A  179  1                                  11    
HELIX    8 AA8 THR A  231  LYS A  242  1                                  12    
SHEET    1 AA1 5 TYR A  69  ILE A  71  0                                        
SHEET    2 AA1 5 ARG A  55  ARG A  63 -1  N  GLU A  62   O  ALA A  70           
SHEET    3 AA1 5 TYR A  46  HIS A  52 -1  N  TYR A  46   O  ILE A  61           
SHEET    4 AA1 5 LEU A  33  GLN A  38 -1  N  ARG A  37   O  VAL A  47           
SHEET    5 AA1 5 LYS A 100  PRO A 101  1  O  LYS A 100   N  PHE A  34           
SHEET    1 AA2 5 PHE A 187  PRO A 191  0                                        
SHEET    2 AA2 5 THR A 197  TYR A 204 -1  O  ALA A 199   N  ARG A 190           
SHEET    3 AA2 5 THR A 207  ASP A 216 -1  O  ILE A 213   N  TYR A 198           
SHEET    4 AA2 5 LYS A 220  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  78                 CAL 4N6 A 301     1555   1555  1.77  
LINK         C   LEU B 303                 N   PTR B 304     1555   1555  1.33  
LINK         C   PTR B 304                 N   ASN B 305     1555   1555  1.33  
LINK         C   GLU B 314                 N   PTR B 315     1555   1555  1.33  
LINK         C   PTR B 315                 N   ASP B 316     1555   1555  1.33  
SITE     1 AC1  4 ASN A  66  GLY A  67  THR A  68  CYS A  78                    
CRYST1   52.944   61.105   53.451  90.00 116.37  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      0.018888  0.000000  0.009363        0.00000                         
SCALE2      0.000000  0.016365  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.020881        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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