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Database: PDB
Entry: 2HUW
LinkDB: 2HUW
Original site: 2HUW 
HEADER    HORMONE/GROWTH FACTOR                   27-JUL-06   2HUW              
TITLE     X-RAY CRYSTAL STRUCTURE OF THE GRB2 SH2 DOMAIN COMPLEXED TO A         
TITLE    2 CONSTRAINED AND CYCLOPROPANE-DERIVED LIGAND                          
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: GROWTH FACTOR RECEPTOR-BOUND PROTEIN 2;                    
COMPND   3 CHAIN: A, B;                                                         
COMPND   4 FRAGMENT: SH2 DOMAIN;                                                
COMPND   5 SYNONYM: ADAPTER PROTEIN GRB2, SH2/SH3 ADAPTER GRB2, PROTEIN ASH;    
COMPND   6 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: GRB2, ASH;                                                     
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    CYLCOPROPANE, CONTRAINED, GRB2, SH2, PREORGANIZATION, HORMONE-GROWTH  
KEYWDS   2 FACTOR COMPLEX                                                       
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.P.BENFIELD,S.F.MARTIN                                               
REVDAT   4   18-OCT-17 2HUW    1       REMARK                                   
REVDAT   3   24-FEB-09 2HUW    1       VERSN                                    
REVDAT   2   31-OCT-06 2HUW    1       JRNL                                     
REVDAT   1   15-AUG-06 2HUW    0                                                
JRNL        AUTH   A.P.BENFIELD,M.G.TERESK,H.R.PLAKE,J.E.DELORBE,               
JRNL        AUTH 2 L.E.MILLSPAUGH,S.F.MARTIN                                    
JRNL        TITL   LIGAND PREORGANIZATION MAY BE ACCOMPANIED BY ENTROPIC        
JRNL        TITL 2 PENALTIES IN PROTEIN-LIGAND INTERACTIONS.                    
JRNL        REF    ANGEW.CHEM.INT.ED.ENGL.       V.  45  6830 2006              
JRNL        REFN                   ESSN 0570-0833                               
JRNL        PMID   17001728                                                     
JRNL        DOI    10.1002/ANIE.200600844                                       
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.90 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : NULL                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 94.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 16538                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE            (WORKING SET) : 0.195                           
REMARK   3   FREE R VALUE                     : 0.227                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.800                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 833                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 16                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.90                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.94                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 962                          
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3090                       
REMARK   3   BIN FREE R VALUE                    : 0.4190                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 51                           
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1642                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 77                                      
REMARK   3   SOLVENT ATOMS            : 151                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 25.10                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 1.22400                                              
REMARK   3    B22 (A**2) : 2.84700                                              
REMARK   3    B33 (A**2) : -4.07000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : -0.68800                                             
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.006                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.386                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 1.460 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 2.319 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 1.963 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 2.945 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : NULL                                                 
REMARK   3   BSOL        : 62.59                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : CNS_TOPPAR:PROTEIN_REP.PARAM                   
REMARK   3  PARAMETER FILE  2  : CPYVN.PARAM                                    
REMARK   3  PARAMETER FILE  3  : CNS_TOPPAR:WATER_REP.PARAM                     
REMARK   3  PARAMETER FILE  4  : CNS_TOPPAR:ION.PARAM                           
REMARK   3  PARAMETER FILE  5  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : CNS_TOPPAR:PROTEIN.TOP                         
REMARK   3  TOPOLOGY FILE  2   : CPYVN.TOP                                      
REMARK   3  TOPOLOGY FILE  3   : CNS_TOPPAR:WATER.TOP                           
REMARK   3  TOPOLOGY FILE  4   : CNS_TOPPAR:ION.TOP                             
REMARK   3  TOPOLOGY FILE  5   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2HUW COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-AUG-06.                  
REMARK 100 THE DEPOSITION ID IS D_1000038790.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 01-JAN-02                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
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 RU200                       
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MAR SCANNER 345 MM PLATE           
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 16569                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.900                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 20.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 1.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 94.7                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : 0.06000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 24.4000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.90                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.97                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 95.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.27000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: CCP4                                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 40.17                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.06                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: LIGAND (CPYVN) WAS ADDED TO A 1.5        
REMARK 280  MOLAR EXCESS TO A SOLUTION OF 50 MG/ML GRB2-SH2 IN 50 MM SODIUM     
REMARK 280  CACODYLATE AT PH 6.0. THIS SOLUTION WAS MIXED WITH AN EQUAL         
REMARK 280  VOLUME OF 4% (V/V) PEG 400, 2.0 M (NH4)2PO4., VAPOR DIFFUSION,      
REMARK 280  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       42.74500            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
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: MONOMERIC                         
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 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: 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     ILE A    53                                                      
REMARK 465     GLU A    54                                                      
REMARK 465     GLN A   156                                                      
REMARK 465     GLN A   157                                                      
REMARK 465     PRO A   158                                                      
REMARK 465     THR A   159                                                      
REMARK 465     TYR A   160                                                      
REMARK 465     VAL A   161                                                      
REMARK 465     GLN A   162                                                      
REMARK 465     HIS A   163                                                      
REMARK 465     HIS A   164                                                      
REMARK 465     HIS A   165                                                      
REMARK 465     HIS A   166                                                      
REMARK 465     HIS A   167                                                      
REMARK 465     HIS A   168                                                      
REMARK 465     ILE B    53                                                      
REMARK 465     GLU B    54                                                      
REMARK 465     MET B    55                                                      
REMARK 465     VAL B   154                                                      
REMARK 465     PRO B   155                                                      
REMARK 465     GLN B   156                                                      
REMARK 465     GLN B   157                                                      
REMARK 465     PRO B   158                                                      
REMARK 465     THR B   159                                                      
REMARK 465     TYR B   160                                                      
REMARK 465     VAL B   161                                                      
REMARK 465     GLN B   162                                                      
REMARK 465     HIS B   163                                                      
REMARK 465     HIS B   164                                                      
REMARK 465     HIS B   165                                                      
REMARK 465     HIS B   166                                                      
REMARK 465     HIS B   167                                                      
REMARK 465     HIS B   168                                                      
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    TRP A 121      -98.58   -126.08                                   
REMARK 500    PRO B  59       12.06    -68.16                                   
REMARK 500    TRP B 121      -83.06   -128.70                                   
REMARK 500    VAL B 122      -52.63   -121.30                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PO4 B 201                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE YVN B 202                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE YVN A 203                 
DBREF  2HUW A   53   162  UNP    P62993   GRB2_HUMAN      53    162             
DBREF  2HUW B   53   162  UNP    P62993   GRB2_HUMAN      53    162             
SEQADV 2HUW HIS A  163  UNP  P62993              EXPRESSION TAG                 
SEQADV 2HUW HIS A  164  UNP  P62993              EXPRESSION TAG                 
SEQADV 2HUW HIS A  165  UNP  P62993              EXPRESSION TAG                 
SEQADV 2HUW HIS A  166  UNP  P62993              EXPRESSION TAG                 
SEQADV 2HUW HIS A  167  UNP  P62993              EXPRESSION TAG                 
SEQADV 2HUW HIS A  168  UNP  P62993              EXPRESSION TAG                 
SEQADV 2HUW HIS B  163  UNP  P62993              EXPRESSION TAG                 
SEQADV 2HUW HIS B  164  UNP  P62993              EXPRESSION TAG                 
SEQADV 2HUW HIS B  165  UNP  P62993              EXPRESSION TAG                 
SEQADV 2HUW HIS B  166  UNP  P62993              EXPRESSION TAG                 
SEQADV 2HUW HIS B  167  UNP  P62993              EXPRESSION TAG                 
SEQADV 2HUW HIS B  168  UNP  P62993              EXPRESSION TAG                 
SEQRES   1 A  116  ILE GLU MET LYS PRO HIS PRO TRP PHE PHE GLY LYS ILE          
SEQRES   2 A  116  PRO ARG ALA LYS ALA GLU GLU MET LEU SER LYS GLN ARG          
SEQRES   3 A  116  HIS ASP GLY ALA PHE LEU ILE ARG GLU SER GLU SER ALA          
SEQRES   4 A  116  PRO GLY ASP PHE SER LEU SER VAL LYS PHE GLY ASN ASP          
SEQRES   5 A  116  VAL GLN HIS PHE LYS VAL LEU ARG ASP GLY ALA GLY LYS          
SEQRES   6 A  116  TYR PHE LEU TRP VAL VAL LYS PHE ASN SER LEU ASN GLU          
SEQRES   7 A  116  LEU VAL ASP TYR HIS ARG SER THR SER VAL SER ARG ASN          
SEQRES   8 A  116  GLN GLN ILE PHE LEU ARG ASP ILE GLU GLN VAL PRO GLN          
SEQRES   9 A  116  GLN PRO THR TYR VAL GLN HIS HIS HIS HIS HIS HIS              
SEQRES   1 B  116  ILE GLU MET LYS PRO HIS PRO TRP PHE PHE GLY LYS ILE          
SEQRES   2 B  116  PRO ARG ALA LYS ALA GLU GLU MET LEU SER LYS GLN ARG          
SEQRES   3 B  116  HIS ASP GLY ALA PHE LEU ILE ARG GLU SER GLU SER ALA          
SEQRES   4 B  116  PRO GLY ASP PHE SER LEU SER VAL LYS PHE GLY ASN ASP          
SEQRES   5 B  116  VAL GLN HIS PHE LYS VAL LEU ARG ASP GLY ALA GLY LYS          
SEQRES   6 B  116  TYR PHE LEU TRP VAL VAL LYS PHE ASN SER LEU ASN GLU          
SEQRES   7 B  116  LEU VAL ASP TYR HIS ARG SER THR SER VAL SER ARG ASN          
SEQRES   8 B  116  GLN GLN ILE PHE LEU ARG ASP ILE GLU GLN VAL PRO GLN          
SEQRES   9 B  116  GLN PRO THR TYR VAL GLN HIS HIS HIS HIS HIS HIS              
HET    YVN  A 203      36                                                       
HET    PO4  B 201       5                                                       
HET    YVN  B 202      36                                                       
HETNAM     YVN N-({(1R,2R,3S)-2-(METHYLCARBAMOYL)-3-[4-(PHOSPHONOOXY)           
HETNAM   2 YVN  PHENYL]CYCLOPROPYL}CARBONYL)-L-VALYL-L-ASPARTAMIDE              
HETNAM     PO4 PHOSPHATE ION                                                    
FORMUL   3  YVN    2(C21 H30 N5 O9 P)                                           
FORMUL   4  PO4    O4 P 3-                                                      
FORMUL   6  HOH   *151(H2 O)                                                    
HELIX    1   1 PRO A   66  LYS A   76  1                                  11    
HELIX    2   2 SER A  127  HIS A  135  1                                   9    
HELIX    3   3 PRO B   66  LYS B   76  1                                  11    
HELIX    4   4 SER B  127  HIS B  135  1                                   9    
SHEET    1   A 5 PHE A  83  GLU A  87  0                                        
SHEET    2   A 5 PHE A  95  PHE A 101 -1  O  SER A  96   N  ARG A  86           
SHEET    3   A 5 ASP A 104  ARG A 112 -1  O  GLN A 106   N  VAL A  99           
SHEET    4   A 5 TYR A 118  PHE A 119 -1  O  PHE A 119   N  LEU A 111           
SHEET    5   A 5 LYS A 124  PHE A 125 -1  O  PHE A 125   N  TYR A 118           
SHEET    1   B 4 PHE B  83  GLU B  87  0                                        
SHEET    2   B 4 PHE B  95  PHE B 101 -1  O  SER B  96   N  ARG B  86           
SHEET    3   B 4 ASP B 104  ARG B 112 -1  O  PHE B 108   N  LEU B  97           
SHEET    4   B 4 TYR B 118  PHE B 119 -1  O  PHE B 119   N  LEU B 111           
SITE     1 AC1  6 HIS B  58  PRO B  59  TRP B  60  ARG B 136                    
SITE     2 AC1  6 ASP B 150  HOH B 220                                          
SITE     1 AC2 16 PRO A 155  ARG B  67  ARG B  86  SER B  88                    
SITE     2 AC2 16 GLU B  89  SER B  90  SER B  96  HIS B 107                    
SITE     3 AC2 16 PHE B 108  LYS B 109  LEU B 120  TRP B 121                    
SITE     4 AC2 16 HOH B 228  HOH B 246  HOH B 250  HOH B 268                    
SITE     1 AC3 13 ARG A  67  ARG A  86  SER A  88  GLU A  89                    
SITE     2 AC3 13 SER A  90  SER A  96  GLN A 106  HIS A 107                    
SITE     3 AC3 13 PHE A 108  LYS A 109  LEU A 120  TRP A 121                    
SITE     4 AC3 13 HOH A 223                                                     
CRYST1   31.824   85.490   41.436  90.00  92.60  90.00 P 1 21 1      4          
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      0.031423  0.000000  0.001427        0.00000                         
SCALE2      0.000000  0.011697  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.024158        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system