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Database: PDB
Entry: 2YEJ
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HEADER    CHAPERONE                               25-MAR-11   2YEJ              
TITLE     HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                  
TITLE    2 SCREENING                                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HEAT SHOCK PROTEIN HSP 90-ALPHA;                           
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: N-TERMINAL ATP-BINDING DOMAIN, RESIDUES 9-236;             
COMPND   5 SYNONYM: HEAT SHOCK 86 KDA, HSP 86, HSP86, RENAL CARCINOMA ANTIGEN   
COMPND   6  NY-REN-38;                                                          
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 ORGAN: SKIN;                                                         
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_VECTOR: PET19                                      
KEYWDS    CHAPERONE, STRESS RESPONSE                                            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.D.ROUGHLEY,R.E.HUBBARD,L.M.BAKER                                    
REVDAT   2   29-JUN-11 2YEJ    1       JRNL                                     
REVDAT   1   15-JUN-11 2YEJ    0                                                
JRNL        AUTH   S.D.ROUGHLEY,R.E.HUBBARD                                     
JRNL        TITL   HOW WELL CAN FRAGMENTS EXPLORE ACCESSED CHEMICAL SPACE? A    
JRNL        TITL 2 CASE STUDY FROM HEAT SHOCK PROTEIN 90.                       
JRNL        REF    J.MED.CHEM.                   V.  54  3989 2011              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   21561141                                                     
JRNL        DOI    10.1021/JM200350G                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.20 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.5.0109                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 67.42                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NONE                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 97.31                          
REMARK   3   NUMBER OF REFLECTIONS             : 14405                          
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) : 0.25108                         
REMARK   3   R VALUE            (WORKING SET) : 0.24588                         
REMARK   3   FREE R VALUE                     : 0.34927                         
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.1                             
REMARK   3   FREE R VALUE TEST SET COUNT      : 767                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.200                        
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.257                        
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1034                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 97.58                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.423                        
REMARK   3   BIN FREE R VALUE SET COUNT          : 54                           
REMARK   3   BIN FREE R VALUE                    : 0.450                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1637                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 26                                      
REMARK   3   SOLVENT ATOMS            : 166                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 51.076                         
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.60                                                 
REMARK   3    B22 (A**2) : 0.42                                                 
REMARK   3    B33 (A**2) : -1.02                                                
REMARK   3    B12 (A**2) : 0.00                                                 
REMARK   3    B13 (A**2) : 0.00                                                 
REMARK   3    B23 (A**2) : 0.00                                                 
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.282         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.281         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.269         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 10.975        
REMARK   3                                                                      
REMARK   3  CORRELATION COEFFICIENTS.                                           
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.945                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.881                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  1690 ; 0.014 ; 0.022       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  2280 ; 1.611 ; 1.977       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   207 ; 7.418 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    75 ;38.361 ;25.067       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   307 ;19.622 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):     7 ;19.298 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   258 ; 0.107 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  1256 ; 0.006 ; 0.020       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  1029 ; 0.757 ; 1.500       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1663 ; 1.399 ; 2.000       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):   661 ; 2.147 ; 3.000       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):   617 ; 3.485 ; 4.500       
REMARK   3                                                                      
REMARK   3  ANISOTROPIC THERMAL FACTOR RESTRAINTS.   COUNT   RMS    WEIGHT      
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.40                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE          
REMARK   3   RIDING POSITIONS.                                                  
REMARK   4                                                                      
REMARK   4 2YEJ COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 25-MAR-11.                  
REMARK 100 THE PDBE ID CODE IS EBI-47841.                                       
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 12-MAY-03                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5                                
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 RUH3R                       
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : CU FILTER                          
REMARK 200  OPTICS                         : OSMIC BLUE MIRRORS                 
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE (R-AXIS IV)            
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU                             
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DTREK                              
REMARK 200  DATA SCALING SOFTWARE          : DTREK                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 24405                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.20                               
REMARK 200  RESOLUTION RANGE LOW       (A) : 67.42                              
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 1.0                                
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 97.3                               
REMARK 200  DATA REDUNDANCY                : 6                                  
REMARK 200  R MERGE                    (I) : 0.06                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 3.00                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.20                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.26                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 97.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.45                               
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: AMORE                                                 
REMARK 200 STARTING MODEL: PDB ENTRY 2WI1                                       
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 53.13                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.62                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 2 2 2                          
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,Y,-Z                                                 
REMARK 290       4555   X,-Y,-Z                                                 
REMARK 290       5555   X+1/2,Y+1/2,Z+1/2                                       
REMARK 290       6555   -X+1/2,-Y+1/2,Z+1/2                                     
REMARK 290       7555   -X+1/2,Y+1/2,-Z+1/2                                     
REMARK 290       8555   X+1/2,-Y+1/2,-Z+1/2                                     
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -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        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   5  1.000000  0.000000  0.000000       33.51900            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       45.17600            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       49.42900            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       33.51900            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       45.17600            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       49.42900            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       33.51900            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       45.17600            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       49.42900            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       33.51900            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       45.17600            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       49.42900            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 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 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 A2042   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     MET A   -15                                                      
REMARK 465     GLY A   -14                                                      
REMARK 465     HIS A   -13                                                      
REMARK 465     HIS A   -12                                                      
REMARK 465     HIS A   -11                                                      
REMARK 465     HIS A   -10                                                      
REMARK 465     HIS A    -9                                                      
REMARK 465     HIS A    -8                                                      
REMARK 465     HIS A    -7                                                      
REMARK 465     HIS A    -6                                                      
REMARK 465     HIS A    -5                                                      
REMARK 465     HIS A    -4                                                      
REMARK 465     SER A    -3                                                      
REMARK 465     SER A    -2                                                      
REMARK 465     GLY A    -1                                                      
REMARK 465     HIS A     0                                                      
REMARK 465     ILE A     1                                                      
REMARK 465     ASP A     2                                                      
REMARK 465     ASP A     3                                                      
REMARK 465     ALA A     4                                                      
REMARK 465     ASP A     5                                                      
REMARK 465     LYS A     6                                                      
REMARK 465     HIS A     7                                                      
REMARK 465     MET A     8                                                      
REMARK 465     ASP A     9                                                      
REMARK 465     GLN A    10                                                      
REMARK 465     PRO A    11                                                      
REMARK 465     MET A    12                                                      
REMARK 465     GLU A    13                                                      
REMARK 465     GLU A    14                                                      
REMARK 465     GLU A    15                                                      
REMARK 465     GLU A   225                                                      
REMARK 465     ARG A   226                                                      
REMARK 465     ASP A   227                                                      
REMARK 465     LYS A   228                                                      
REMARK 465     GLU A   229                                                      
REMARK 465     VAL A   230                                                      
REMARK 465     SER A   231                                                      
REMARK 465     ASP A   232                                                      
REMARK 465     ASP A   233                                                      
REMARK 465     GLU A   234                                                      
REMARK 465     ALA A   235                                                      
REMARK 465     GLU A   236                                                      
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     LYS A 224    CA   C    O    CB   CG   CD   CE   NZ               
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  85      -75.49    -51.02                                   
REMARK 500    THR A  94       44.96    -97.43                                   
REMARK 500    ASN A 105      -76.90   -102.00                                   
REMARK 500    ALA A 124      -11.31    127.13                                   
REMARK 500    ASN A 155      -33.78    -35.82                                   
REMARK 500    ALA A 166     -142.22     55.79                                   
REMARK 500    ARG A 182      144.23   -175.03                                   
REMARK 500    THR A 195        4.27    -59.04                                   
REMARK 500    SER A 211       28.00   -140.24                                   
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 GLN A  123     ALA A  124                 -148.52                    
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 XQK A1225                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZZ3 A1226                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2CDD   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90 WITH 4-(4-(2,3-DIHYDRO-BENZOL(1,4)                      
REMARK 900  DIOXIN-6-YL)-5-METHYL-1H-PYRAZOL-3-YL)-6-ETHYL-                     
REMARK 900  BENZENE-1,3-DIOL                                                    
REMARK 900 RELATED ID: 1YES   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90 GELDANAMYCIN-BINDING DOMAIN, "OPEN"                     
REMARK 900  CONFORMATION                                                        
REMARK 900 RELATED ID: 1UY9   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 8-BENZO[1,3]DIOXOL-,5-                       
REMARK 900  YLMETHYL-9-BUTYL-9H-PURIN-6-YLAMINE                                 
REMARK 900 RELATED ID: 1BYQ   RELATED DB: PDB                                   
REMARK 900  HSP90 N-TERMINAL DOMAIN BOUND TO ADP-MG                             
REMARK 900 RELATED ID: 2BSM   RELATED DB: PDB                                   
REMARK 900  NOVEL, POTENT SMALL MOLECULE INHIBITORS OF THE MOLECULAR            
REMARK 900   CHAPERONE HSP90 DISCOVERED THROUGH STRUCTURE-BASED                 
REMARK 900  DESIGN                                                              
REMARK 900 RELATED ID: 1OSF   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90 IN COMPLEX WITH 17-DESMETHOXY-17-N,N-                   
REMARK 900  DIMETHYLAMINOETHYLAMINO-GELDANAMYCIN                                
REMARK 900 RELATED ID: 2WI3   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 1UY8   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(3-TRIMETHOXY-                     
REMARK 900  BENZYL)-9H-PURIN-6YLAMINE                                           
REMARK 900 RELATED ID: 2BUG   RELATED DB: PDB                                   
REMARK 900  SOLUTION STRUCTURE OF THE TPR DOMAIN FROM PROTEIN                   
REMARK 900  PHOSPHATASE 5 IN COMPLEX WITH HSP90 DERIVED PEPTIDE                 
REMARK 900 RELATED ID: 2WI4   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 2UWD   RELATED DB: PDB                                   
REMARK 900  INHIBITION OF THE HSP90 MOLECULAR CHAPERONE IN VITRO                
REMARK 900  AND IN VIVO BY NOVEL, SYNTHETIC, POTENT RESORCINYLIC                
REMARK 900  PYRAZOLE, ISOXAZOLE AMIDE ANALOGS                                   
REMARK 900 RELATED ID: 2XHX   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND              
REMARK 900 RELATED ID: 2WI7   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 2BT0   RELATED DB: PDB                                   
REMARK 900  NOVEL, POTENT SMALL MOLECULE INHIBITORS OF THE MOLECULAR            
REMARK 900   CHAPERONE HSP90 DISCOVERED THROUGH STRUCTURE-BASED                 
REMARK 900  DESIGN                                                              
REMARK 900 RELATED ID: 1YER   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90 GELDANAMYCIN-BINDING DOMAIN, "CLOSED"                   
REMARK 900  CONFORMATION                                                        
REMARK 900 RELATED ID: 2XDU   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 1UYG   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 8-(2,5-DIMETHOXY-BENZYL)-2-                  
REMARK 900  FLUORO-9H-PURIN-6-YLAMINE                                           
REMARK 900 RELATED ID: 2CCU   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90 WITH 4-CHLORO-6-(4-(4-(4-                               
REMARK 900  METHANESULPHONYL-BENZYL)-PIERAZIN-1-YL)-1H-PYRAZOL-3-               
REMARK 900  YL)-BENZENE-1,3-DIOL                                                
REMARK 900 RELATED ID: 2BZ5   RELATED DB: PDB                                   
REMARK 900  STRUCTURE-BASED DISCOVERY OF A NEW CLASS OF HSP90                   
REMARK 900  INHIBITORS                                                          
REMARK 900 RELATED ID: 2XDS   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 2XDX   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 2CCS   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90 WITH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-                   
REMARK 900  PYRAZOL-3-YL)-BENZENE-1,2-DIOL                                      
REMARK 900 RELATED ID: 2XK2   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 1YC3   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN HSP90ALPHA COMPLEXED                     
REMARK 900  WITHDIHYDROXYPHENYLPYRAZOLES                                        
REMARK 900 RELATED ID: 1UYI   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 8-(2,5-DIMETHOXY-BENZYL)-2-                  
REMARK 900  FLUORO-9-PENT-9H-PURIN-6-YLAMINE                                    
REMARK 900 RELATED ID: 2XJJ   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 1UYF   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 8-(2-CHLORO-3,4,5-                           
REMARK 900  TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN                 
REMARK 900  -6-YLAMINE                                                          
REMARK 900 RELATED ID: 1UYD   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2-CHLORO-3,4,5                    
REMARK 900  -TRIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE                              
REMARK 900 RELATED ID: 2BYI   RELATED DB: PDB                                   
REMARK 900  3-(5-CHLORO-2,4-DIHYDROXYPHENYL)-PYRAZOLE-4-                        
REMARK 900  CARBOXAMIDES AS INHIBITORS OF THE HSP90 MOLECULAR                   
REMARK 900  CHAPERONE                                                           
REMARK 900 RELATED ID: 2XDL   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND              
REMARK 900 RELATED ID: 2WI2   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 2VCI   RELATED DB: PDB                                   
REMARK 900  4,5 DIARYL ISOXAZOLE HSP90 CHAPERONE INHIBITORS:                    
REMARK 900  POTENTIAL THERAPEUTIC AGENTS FOR THE TREATMENT OF CANCER            
REMARK 900 RELATED ID: 1UY6   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(3,4,5-TRIMETHOXY                  
REMARK 900  -BENZYL)-9H-PURIN-6-YLAMINE                                         
REMARK 900 RELATED ID: 2WI1   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 2VCJ   RELATED DB: PDB                                   
REMARK 900  4,5 DIARYL ISOXAZOLE HSP90 CHAPERONE INHIBITORS:                    
REMARK 900  POTENTIAL THERAPEUTIC AGENTS FOR THE TREATMENT OF CANCER            
REMARK 900 RELATED ID: 1YC4   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF HUMAN HSP90ALPHA COMPLEXED                     
REMARK 900  WITHDIHYDROXYPHENYLPYRAZOLES                                        
REMARK 900 RELATED ID: 2XJX   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 2FWZ   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN HSP90-ALPHA BOUND TO THE POTENT                  
REMARK 900  WATERSOLUBLE INHIBITOR PU-H71                                       
REMARK 900 RELATED ID: 2XDK   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND              
REMARK 900 RELATED ID: 2C2L   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURE OF THE CHIP U-BOX E3 UBIQUITIN                    
REMARK 900  LIGASE                                                              
REMARK 900 RELATED ID: 1UYK   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 8-BENZO[1,3]DIOXOL-,5-                       
REMARK 900  YLMETHYL-9-BUTYL-2-FLUORO-9H-PURIN-6-YLAMINE                        
REMARK 900 RELATED ID: 2XJG   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 1UYH   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2,5-DIMETHOXY-                    
REMARK 900  BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE                                 
REMARK 900 RELATED ID: 2CCT   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90 WITH 5-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-                 
REMARK 900  4-PIPERAZIN-1-YL-2H-PYRAZOLE-3-CARBOXYLIC ACID                      
REMARK 900  ETHYLAMIDE                                                          
REMARK 900 RELATED ID: 2FWY   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HUMAN HSP90-ALPHA BOUND TO THE POTENT                  
REMARK 900  WATERSOLUBLE INHIBITOR PU-H64                                       
REMARK 900 RELATED ID: 1UYE   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 8-(2-CHLORO-3,4,5-                           
REMARK 900  TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE                
REMARK 900 RELATED ID: 1UYL   RELATED DB: PDB                                   
REMARK 900  STRUCTURE-ACTIVITY RELATIONSHIPS IN PURINE-BASED INHIBITOR          
REMARK 900   BINDING TO HSP90 ISOFORMS                                          
REMARK 900 RELATED ID: 2XAB   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH AN INHIBITOR BOUND                          
REMARK 900 RELATED ID: 2WI6   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 1YC1   RELATED DB: PDB                                   
REMARK 900  CRYSTAL STRUCTURES OF HUMAN HSP90ALPHA COMPLEXED                    
REMARK 900  WITHDIHYDROXYPHENYLPYRAZOLES                                        
REMARK 900 RELATED ID: 1UY7   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(4-METHOXY-BENZYL                  
REMARK 900  )-9H-PURIN-6-YLAMINE                                                
REMARK 900 RELATED ID: 2XHR   RELATED DB: PDB                                   
REMARK 900  STRUCTURE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND              
REMARK 900 RELATED ID: 1UYC   RELATED DB: PDB                                   
REMARK 900  HUMAN HSP90-ALPHA WITH 9-BUTYL-8-(2,5-DIMETHOXY-                    
REMARK 900  BENZYL)-9H-PURIN-6-YLAMINE                                          
REMARK 900 RELATED ID: 2XHT   RELATED DB: PDB                                   
REMARK 900  STRUCTRE OF HSP90 WITH SMALL MOLECULE INHIBITOR BOUND               
REMARK 900 RELATED ID: 1YET   RELATED DB: PDB                                   
REMARK 900  GELDANAMYCIN BOUND TO THE HSP90 GELDANAMYCIN-BINDING                
REMARK 900  DOMAIN                                                              
REMARK 900 RELATED ID: 2JJC   RELATED DB: PDB                                   
REMARK 900  HSP90 ALPHA ATPASE DOMAIN WITH BOUND SMALL MOLECULE                 
REMARK 900  FRAGMENT                                                            
REMARK 900 RELATED ID: 2BYH   RELATED DB: PDB                                   
REMARK 900  3-(5-CHLORO-2,4-DIHYDROXYPHENYL)-PYRAZOLE-4-                        
REMARK 900  CARBOXAMIDES AS INHIBITORS OF THE HSP90 MOLECULAR                   
REMARK 900  CHAPERONE                                                           
REMARK 900 RELATED ID: 2WI5   RELATED DB: PDB                                   
REMARK 900  ORALLY ACTIVE 2-AMINO THIENOPYRIMIDINE INHIBITORS OF THE            
REMARK 900   HSP90 CHAPERONE                                                    
REMARK 900 RELATED ID: 2YE2   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YE3   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YE4   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YE5   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YE6   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YE7   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YE8   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YE9   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YEA   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YEB   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YEC   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YED   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YEE   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YEF   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YEG   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YEH   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
REMARK 900 RELATED ID: 2YEI   RELATED DB: PDB                                   
REMARK 900  HSP90 INHIBITORS AND DRUGS FROM FRAGMENT AND VIRTUAL                
REMARK 900  SCREENING                                                           
DBREF  2YEJ A    9   236  UNP    P07900   HS90A_HUMAN      9    236             
SEQADV 2YEJ MET A  -15  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ GLY A  -14  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ HIS A  -13  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ HIS A  -12  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ HIS A  -11  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ HIS A  -10  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ HIS A   -9  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ HIS A   -8  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ HIS A   -7  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ HIS A   -6  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ HIS A   -5  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ HIS A   -4  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ SER A   -3  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ SER A   -2  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ GLY A   -1  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ HIS A    0  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ ILE A    1  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ ASP A    2  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ ASP A    3  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ ALA A    4  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ ASP A    5  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ LYS A    6  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ HIS A    7  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ MET A    8  UNP  P07900              EXPRESSION TAG                 
SEQADV 2YEJ HIS A   16  UNP  P07900    GLU    16 CONFLICT                       
SEQRES   1 A  252  MET GLY HIS HIS HIS HIS HIS HIS HIS HIS HIS HIS SER          
SEQRES   2 A  252  SER GLY HIS ILE ASP ASP ALA ASP LYS HIS MET ASP GLN          
SEQRES   3 A  252  PRO MET GLU GLU GLU HIS VAL GLU THR PHE ALA PHE GLN          
SEQRES   4 A  252  ALA GLU ILE ALA GLN LEU MET SER LEU ILE ILE ASN THR          
SEQRES   5 A  252  PHE TYR SER ASN LYS GLU ILE PHE LEU ARG GLU LEU ILE          
SEQRES   6 A  252  SER ASN SER SER ASP ALA LEU ASP LYS ILE ARG TYR GLU          
SEQRES   7 A  252  SER LEU THR ASP PRO SER LYS LEU ASP SER GLY LYS GLU          
SEQRES   8 A  252  LEU HIS ILE ASN LEU ILE PRO ASN LYS GLN ASP ARG THR          
SEQRES   9 A  252  LEU THR ILE VAL ASP THR GLY ILE GLY MET THR LYS ALA          
SEQRES  10 A  252  ASP LEU ILE ASN ASN LEU GLY THR ILE ALA LYS SER GLY          
SEQRES  11 A  252  THR LYS ALA PHE MET GLU ALA LEU GLN ALA GLY ALA ASP          
SEQRES  12 A  252  ILE SER MET ILE GLY GLN PHE GLY VAL GLY PHE TYR SER          
SEQRES  13 A  252  ALA TYR LEU VAL ALA GLU LYS VAL THR VAL ILE THR LYS          
SEQRES  14 A  252  HIS ASN ASP ASP GLU GLN TYR ALA TRP GLU SER SER ALA          
SEQRES  15 A  252  GLY GLY SER PHE THR VAL ARG THR ASP THR GLY GLU PRO          
SEQRES  16 A  252  MET GLY ARG GLY THR LYS VAL ILE LEU HIS LEU LYS GLU          
SEQRES  17 A  252  ASP GLN THR GLU TYR LEU GLU GLU ARG ARG ILE LYS GLU          
SEQRES  18 A  252  ILE VAL LYS LYS HIS SER GLN PHE ILE GLY TYR PRO ILE          
SEQRES  19 A  252  THR LEU PHE VAL GLU LYS GLU ARG ASP LYS GLU VAL SER          
SEQRES  20 A  252  ASP ASP GLU ALA GLU                                          
HET     MG  A1224       1                                                       
HET    XQK  A1225      15                                                       
HET    ZZ3  A1226      10                                                       
HETNAM      MG MAGNESIUM ION                                                    
HETNAM     XQK 5-ISOXAZOL-5-YL-3-METHYL-1H-PYRAZOLE-4-                          
HETNAM   2 XQK  CARBOXYLIC                                                      
HETNAM     ZZ3 4-METHYL-6-(METHYLSULFANYL)-1,3,5-TRIAZIN-2-                     
HETNAM   2 ZZ3  AMINE                                                           
FORMUL   2   MG    MG 2+                                                        
FORMUL   3  XQK    C9 H9 N3 O3                                                  
FORMUL   4  ZZ3    C5 H8 N4 S                                                   
FORMUL   5  HOH   *166(H2 O)                                                    
HELIX    1   1 GLN A   23  THR A   36  1                                  14    
HELIX    2   2 GLU A   42  LEU A   64  1                                  23    
HELIX    3   3 ASP A   66  ASP A   71  5                                   6    
HELIX    4   4 THR A   99  ASN A  105  1                                   7    
HELIX    5   5 ASN A  105  GLN A  123  1                                  19    
HELIX    6   6 ASP A  127  GLY A  135  5                                   9    
HELIX    7   7 VAL A  136  LEU A  143  5                                   8    
HELIX    8   8 GLU A  192  LEU A  198  5                                   7    
HELIX    9   9 GLU A  199  SER A  211  1                                  13    
SHEET    1  AA 8 GLU A  18  ALA A  21  0                                        
SHEET    2  AA 8 SER A 169  THR A 174 -1  O  PHE A 170   N  PHE A  20           
SHEET    3  AA 8 GLN A 159  SER A 164 -1  O  ALA A 161   N  ARG A 173           
SHEET    4  AA 8 ALA A 145  LYS A 153 -1  O  VAL A 148   N  SER A 164           
SHEET    5  AA 8 GLY A 183  LEU A 190 -1  O  GLY A 183   N  LYS A 153           
SHEET    6  AA 8 THR A  88  ASP A  93 -1  O  LEU A  89   N  LEU A 188           
SHEET    7  AA 8 ILE A  78  ASN A  83 -1  O  ASN A  79   N  VAL A  92           
SHEET    8  AA 8 ILE A 218  LEU A 220  1  O  THR A 219   N  LEU A  80           
SITE     1 AC1  8 MET A  98  LEU A 107  GLY A 135  PHE A 138                    
SITE     2 AC1  8 TYR A 139  TRP A 162  ZZ3 A1226  HOH A2080                    
SITE     1 AC2  8 ASN A  51  ALA A  55  ASP A  93  GLY A  97                    
SITE     2 AC2  8 MET A  98  XQK A1225  HOH A2036  HOH A2038                    
CRYST1   67.038   90.352   98.858  90.00  90.00  90.00 I 2 2 2       8          
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      0.014917  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011068  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010116        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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