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Database: PDB
Entry: 4H6J
LinkDB: 4H6J
Original site: 4H6J 
HEADER    TRANSCRIPTION                           19-SEP-12   4H6J              
TITLE     IDENTIFICATION OF CYS 255 IN HIF-1 AS A NOVEL SITE FOR DEVELOPMENT OF 
TITLE    2 COVALENT INHIBITORS OF HIF-1 /ARNT PASB DOMAIN PROTEIN-PROTEIN       
TITLE    3 INTERACTION.                                                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HYPOXIA INDUCIBLE FACTOR 1-ALPHA;                          
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: PAS-B DOMAIN, UNP RESIDUES 238-348;                        
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MUTATION: YES;                                                       
COMPND   7 MOL_ID: 2;                                                           
COMPND   8 MOLECULE: ARYL HYDROCARBON NUCLEAR TRANSLOCATOR;                     
COMPND   9 CHAIN: B;                                                            
COMPND  10 FRAGMENT: PAS-B DOMAIN, UNP RESIDUES 357-470;                        
COMPND  11 ENGINEERED: YES;                                                     
COMPND  12 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_TAXID: 9606;                                                
SOURCE   4 GENE: HIF-1 ALPHA;                                                   
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21 (AI);                                 
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: T7 PROMOTER;                          
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PCECC-N1;                                 
SOURCE  10 MOL_ID: 2;                                                           
SOURCE  11 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  12 ORGANISM_TAXID: 9606;                                                
SOURCE  13 GENE: ARNT;                                                          
SOURCE  14 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  15 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE  16 EXPRESSION_SYSTEM_STRAIN: BL21 (AI);                                 
SOURCE  17 EXPRESSION_SYSTEM_VECTOR_TYPE: T7 PROMOTER;                          
SOURCE  18 EXPRESSION_SYSTEM_PLASMID: PCECC-N1                                  
KEYWDS    PAS DOMAIN, HETERODIMER, HYPOXIA INDUCIBLE FACTOR, TRANSCRIPTION      
KEYWDS   2 FACTOR, ARNT, TRANSCRIPTION                                          
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    R.CARDOSO,R.A.LOVE,C.NILSSON,S.BERGQVIST,D.NOWLIN,J.YAN,K.LIU,J.ZHU,  
AUTHOR   2 P.CHEN,Y.-L.DENG,H.J.DYSON,M.J.GREIG,A.BROOUN                        
REVDAT   3   24-JAN-18 4H6J    1       AUTHOR                                   
REVDAT   2   28-AUG-13 4H6J    1       JRNL                                     
REVDAT   1   05-DEC-12 4H6J    0                                                
JRNL        AUTH   R.CARDOSO,R.LOVE,C.L.NILSSON,S.BERGQVIST,D.NOWLIN,J.YAN,     
JRNL        AUTH 2 K.K.LIU,J.ZHU,P.CHEN,Y.L.DENG,H.J.DYSON,M.J.GREIG,A.BROOUN   
JRNL        TITL   IDENTIFICATION OF CYS255 IN HIF-1 ALPHA AS A NOVEL SITE FOR  
JRNL        TITL 2 DEVELOPMENT OF COVALENT INHIBITORS OF HIF-1 ALPHA /ARNT PASB 
JRNL        TITL 3 DOMAIN PROTEIN-PROTEIN INTERACTION.                          
JRNL        REF    PROTEIN SCI.                  V.  21  1885 2012              
JRNL        REFN                   ISSN 0961-8368                               
JRNL        PMID   23033253                                                     
JRNL        DOI    10.1002/PRO.2172                                             
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.52 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  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.52                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 38.79                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 1013880.240                    
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 93.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 35782                          
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) : 0.216                           
REMARK   3   R VALUE            (WORKING SET) : 0.215                           
REMARK   3   FREE R VALUE                     : 0.248                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1776                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.006                           
REMARK   3                                                                      
REMARK   3  FIT/AGREEMENT OF MODEL WITH ALL DATA.                               
REMARK   3   R VALUE     (WORKING + TEST SET, NO CUTOFF) : 0.2160               
REMARK   3   R VALUE            (WORKING SET, NO CUTOFF) : 0.2150               
REMARK   3   FREE R VALUE                    (NO CUTOFF) : 0.248                
REMARK   3   FREE R VALUE TEST SET SIZE   (%, NO CUTOFF) : 5.000                
REMARK   3   FREE R VALUE TEST SET COUNT     (NO CUTOFF) : 1776                 
REMARK   3   ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) : 0.0060               
REMARK   3   TOTAL NUMBER OF REFLECTIONS     (NO CUTOFF) : 35782                
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.50                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.59                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 63.50                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 3806                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2890                       
REMARK   3   BIN FREE R VALUE                    : 0.3350                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 5.30                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 213                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.023                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1783                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 0                                       
REMARK   3   SOLVENT ATOMS            : 154                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 22.70                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 25.00                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 1.86000                                              
REMARK   3    B22 (A**2) : 0.16000                                              
REMARK   3    B33 (A**2) : -2.02000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 3.77000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.20                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.15                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.24                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.17                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.004                           
REMARK   3   BOND ANGLES            (DEGREES) : 0.800                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 19.10                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.580                           
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 1.330 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 2.130 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 2.070 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 3.110 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.40                                                 
REMARK   3   BSOL        : 50.41                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NONE                                                    
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  : PROTEIN_REP.PARA                               
REMARK   3  PARAMETER FILE  2  : DNA-RNA_REP.PARA                               
REMARK   3  PARAMETER FILE  3  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  4  : ION.PARAM                                      
REMARK   3  PARAMETER FILE  5  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : DNA-RNA.TOP                                    
REMARK   3  TOPOLOGY FILE  3   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  4   : ION.TOP                                        
REMARK   3  TOPOLOGY FILE  5   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4H6J COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 28-SEP-12.                  
REMARK 100 THE DEPOSITION ID IS D_1000075081.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 10-JAN-11                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 8.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 17-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0                                
REMARK 200  MONOCHROMATOR                  : CUSTOM                             
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 6M                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : PROCESS                            
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 35783                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.520                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 38.800                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 96.9                               
REMARK 200  DATA REDUNDANCY                : 6.400                              
REMARK 200  R MERGE                    (I) : 0.04700                            
REMARK 200  R SYM                      (I) : 0.04700                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 20.9000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.52                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.60                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 80.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 5.00                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.43000                            
REMARK 200  R SYM FOR SHELL            (I) : 0.43000                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.500                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: CNS                                                   
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 45.28                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.25                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 20% PEG 8000, 0.2M MGCL2, 0.1M TRIS PH   
REMARK 280  8.5 , VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K               
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
REMARK 290       4555   -X+1/2,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        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       34.42050            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       22.47000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       34.42050            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       22.47000            
REMARK 290   SMTRY3   4  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: 1770 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 11040 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -9.0 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 375                                                                      
REMARK 375 SPECIAL POSITION                                                     
REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS            
REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL          
REMARK 375 POSITIONS.                                                           
REMARK 375                                                                      
REMARK 375 ATOM RES CSSEQI                                                      
REMARK 375      HOH B 576  LIES ON A SPECIAL POSITION.                          
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   236                                                      
REMARK 465     SER A   237                                                      
REMARK 465     GLY A   344                                                      
REMARK 465     ILE A   345                                                      
REMARK 465     ILE A   346                                                      
REMARK 465     GLN A   347                                                      
REMARK 465     HIS A   348                                                      
REMARK 465     GLY B   355                                                      
REMARK 465     SER B   467                                                      
REMARK 465     SER B   468                                                      
REMARK 465     GLN B   469                                                      
REMARK 465     GLU B   470                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     THR A 327    OG1  CG2                                            
REMARK 470     LYS A 328    CG   CD   CE   NZ                                   
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3F1P   RELATED DB: PDB                                   
REMARK 900 HIF-2ALPHA + ARNT HETERODIMER                                        
DBREF  4H6J A  238   348  UNP    Q16665   HIF1A_HUMAN    238    348             
DBREF  4H6J B  357   470  UNP    P27540   ARNT_HUMAN     357    470             
SEQADV 4H6J GLY A  236  UNP  Q16665              EXPRESSION TAG                 
SEQADV 4H6J SER A  237  UNP  Q16665              EXPRESSION TAG                 
SEQADV 4H6J GLU A  245  UNP  Q16665    ARG   245 ENGINEERED MUTATION            
SEQADV 4H6J GLY B  355  UNP  P27540              EXPRESSION TAG                 
SEQADV 4H6J SER B  356  UNP  P27540              EXPRESSION TAG                 
SEQADV 4H6J ARG B  362  UNP  P27540    GLU   362 ENGINEERED MUTATION            
SEQRES   1 A  113  GLY SER ASP SER LYS THR PHE LEU SER GLU HIS SER LEU          
SEQRES   2 A  113  ASP MET LYS PHE SER TYR CYS ASP GLU ARG ILE THR GLU          
SEQRES   3 A  113  LEU MET GLY TYR GLU PRO GLU GLU LEU LEU GLY ARG SER          
SEQRES   4 A  113  ILE TYR GLU TYR TYR HIS ALA LEU ASP SER ASP HIS LEU          
SEQRES   5 A  113  THR LYS THR HIS HIS ASP MET PHE THR LYS GLY GLN VAL          
SEQRES   6 A  113  THR THR GLY GLN TYR ARG MET LEU ALA LYS ARG GLY GLY          
SEQRES   7 A  113  TYR VAL TRP VAL GLU THR GLN ALA THR VAL ILE TYR ASN          
SEQRES   8 A  113  THR LYS ASN SER GLN PRO GLN CYS ILE VAL CYS VAL ASN          
SEQRES   9 A  113  TYR VAL VAL SER GLY ILE ILE GLN HIS                          
SEQRES   1 B  116  GLY SER VAL CYS GLN PRO THR ARG PHE ILE SER ARG HIS          
SEQRES   2 B  116  ASN ILE GLU GLY ILE PHE THR PHE VAL ASP HIS ARG CYS          
SEQRES   3 B  116  VAL ALA THR VAL GLY TYR GLN PRO GLN GLU LEU LEU GLY          
SEQRES   4 B  116  LYS ASN ILE VAL GLU PHE CYS HIS PRO GLU ASP GLN GLN          
SEQRES   5 B  116  LEU LEU ARG ASP SER PHE GLN GLN VAL VAL LYS LEU LYS          
SEQRES   6 B  116  GLY GLN VAL LEU SER VAL MET PHE ARG PHE ARG SER LYS          
SEQRES   7 B  116  ASN GLN GLU TRP LEU TRP MET ARG THR SER SER PHE THR          
SEQRES   8 B  116  PHE GLN ASN PRO TYR SER ASP GLU ILE GLU TYR ILE ILE          
SEQRES   9 B  116  CYS THR ASN THR ASN VAL LYS ASN SER SER GLN GLU              
FORMUL   3  HOH   *154(H2 O)                                                    
HELIX    1   1 GLU A  257  GLY A  264  1                                   8    
HELIX    2   2 GLU A  266  LEU A  271  1                                   6    
HELIX    3   3 SER A  274  TYR A  278  5                                   5    
HELIX    4   4 ASP A  283  GLY A  298  1                                  16    
HELIX    5   5 ARG B  379  GLY B  385  1                                   7    
HELIX    6   6 GLN B  387  LEU B  391  5                                   5    
HELIX    7   7 ASN B  395  CYS B  400  5                                   6    
HELIX    8   8 ASP B  404  LEU B  418  1                                  15    
SHEET    1   A 5 PHE A 252  CYS A 255  0                                        
SHEET    2   A 5 THR A 241  HIS A 246 -1  N  GLU A 245   O  SER A 253           
SHEET    3   A 5 PRO A 332  VAL A 341 -1  O  CYS A 337   N  SER A 244           
SHEET    4   A 5 TYR A 314  TYR A 325 -1  N  ILE A 324   O  GLN A 333           
SHEET    5   A 5 GLN A 299  THR A 301 -1  N  VAL A 300   O  ALA A 321           
SHEET    1   B 5 PHE A 252  CYS A 255  0                                        
SHEET    2   B 5 THR A 241  HIS A 246 -1  N  GLU A 245   O  SER A 253           
SHEET    3   B 5 PRO A 332  VAL A 341 -1  O  CYS A 337   N  SER A 244           
SHEET    4   B 5 TYR A 314  TYR A 325 -1  N  ILE A 324   O  GLN A 333           
SHEET    5   B 5 TYR A 305  LEU A 308 -1  N  TYR A 305   O  VAL A 317           
SHEET    1   C 5 PHE B 373  VAL B 376  0                                        
SHEET    2   C 5 ARG B 362  HIS B 367 -1  N  ARG B 366   O  THR B 374           
SHEET    3   C 5 TYR B 456  ASN B 463 -1  O  CYS B 459   N  SER B 365           
SHEET    4   C 5 TRP B 436  PHE B 446 -1  N  PHE B 444   O  ILE B 458           
SHEET    5   C 5 LEU B 423  ARG B 430 -1  N  PHE B 427   O  MET B 439           
CRYST1   68.841   44.940   78.087  90.00  96.54  90.00 C 1 2 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      0.014526  0.000000  0.001665        0.00000                         
SCALE2      0.000000  0.022252  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012890        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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