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Database: PDB
Entry: 4O07
LinkDB: 4O07
Original site: 4O07 
HEADER    CHAPERONE/CHAPERONE INHIBITOR           13-DEC-13   4O07              
TITLE     IDENTIFICATION OF NOVEL HSP90/ISOFORM SELECTIVE INHIBITORS USING      
TITLE    2 STRUCTURE-BASED DRUG DESIGN. DEMONSTRATION OF POTENTIAL UTILITY IN   
TITLE    3 TREATING CNS DISORDERS SUCH AS HUNTINGTON'S DISEASE                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HEAT SHOCK PROTEIN HSP 90-ALPHA;                           
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP 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 GENE: HSP90AA1, HSP90A, HSPC1, HSPCA;                                
SOURCE   6 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   7 EXPRESSION_SYSTEM_COMMON: FALL ARMYWORM;                             
SOURCE   8 EXPRESSION_SYSTEM_TAXID: 7108                                        
KEYWDS    CHAPERONE, CHAPERONE-CHAPERONE INHIBITOR COMPLEX                      
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    H.J.ZUCCOLA,J.T.ERNST                                                 
REVDAT   3   22-NOV-17 4O07    1       REMARK                                   
REVDAT   2   07-MAY-14 4O07    1       JRNL                                     
REVDAT   1   09-APR-14 4O07    0                                                
JRNL        AUTH   J.T.ERNST,T.NEUBERT,M.LIU,S.SPERRY,H.ZUCCOLA,A.TURNBULL,     
JRNL        AUTH 2 B.FLECK,W.KARGO,L.WOODY,P.CHIANG,D.TRAN,W.CHEN,P.SNYDER,     
JRNL        AUTH 3 T.ALCACIO,A.NEZAMI,J.REYNOLDS,K.ALVI,L.GOULET,D.STAMOS       
JRNL        TITL   IDENTIFICATION OF NOVEL HSP90 ALPHA / BETA ISOFORM SELECTIVE 
JRNL        TITL 2 INHIBITORS USING STRUCTURE-BASED DRUG DESIGN. DEMONSTRATION  
JRNL        TITL 3 OF POTENTIAL UTILITY IN TREATING CNS DISORDERS SUCH AS       
JRNL        TITL 4 HUNTINGTON'S DISEASE.                                        
JRNL        REF    J.MED.CHEM.                   V.  57  3382 2014              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   24673104                                                     
JRNL        DOI    10.1021/JM500042S                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.86 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER-TNT BUSTER 2.11.5                             
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,              
REMARK   3               : WOMACK,MATTHEWS,TEN EYCK,TRONRUD                     
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.86                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 56.31                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.4                           
REMARK   3   NUMBER OF REFLECTIONS             : 25866                          
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)  : 0.189                          
REMARK   3   R VALUE            (WORKING SET)  : 0.188                          
REMARK   3   FREE R VALUE                      : 0.209                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.080                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1314                           
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               : 13                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.86                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.94                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.38                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2831                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2134                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2674                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2123                   
REMARK   3   BIN FREE R VALUE                        : 0.2310                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 5.55                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 157                      
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            : 1644                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 32                                      
REMARK   3   SOLVENT ATOMS            : 210                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 23.97                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 26.11                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -4.55140                                             
REMARK   3    B22 (A**2) : 0.45760                                              
REMARK   3    B33 (A**2) : 4.09380                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.206               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : NULL                
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : NULL                
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : NULL                
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : NULL                
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.942                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.936                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 1741   ; 1.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 2360   ; 1.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    TRIGONAL CARBON PLANES    : NULL   ; NULL   ; NULL                
REMARK   3    GENERAL PLANES            : NULL   ; NULL   ; NULL                
REMARK   3    ISOTROPIC THERMAL FACTORS : NULL   ; NULL   ; NULL                
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : NULL   ; NULL   ; NULL                
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : NULL   ; NULL   ; NULL                
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.012                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.35                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : NULL                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 15.03                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4O07 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-JAN-14.                  
REMARK 100 THE DEPOSITION ID IS D_1000083876.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 08-JUN-11                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 5.0.1                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9774                             
REMARK 200  MONOCHROMATOR                  : SINGLE CRYSTAL, CYLINDRICALLY      
REMARK 200                                   BENT, SI(220)                      
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : PROCESS                            
REMARK 200  DATA SCALING SOFTWARE          : PROCESS                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 25866                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.860                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 56.310                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 1.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.5                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.86                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.87                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
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: FOURIER SYNTHESIS            
REMARK 200 SOFTWARE USED: DIFFERENCE FOURIER METHODS                            
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 57.70                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.91                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 20-25%PEGMME2K, 100MM CACODYLATE PH      
REMARK 280  6.5, 200MM MGCL2, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K   
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       34.31500            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       45.06000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       49.24500            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       34.31500            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       45.06000            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       49.24500            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       34.31500            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       45.06000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       49.24500            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       34.31500            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       45.06000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       49.24500            
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 A4261  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     4                                                      
REMARK 465     SER A     5                                                      
REMARK 465     LEU 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 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    ASN A 105      -66.03   -107.75                                   
REMARK 500    ALA A 166     -145.63     64.95                                   
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 FGH A 4000                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4O04   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4O05   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4O09   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4O0B   RELATED DB: PDB                                   
DBREF  4O07 A    9   236  UNP    P07900   HS90A_HUMAN      9    236             
SEQADV 4O07 GLY A    4  UNP  P07900              EXPRESSION TAG                 
SEQADV 4O07 SER A    5  UNP  P07900              EXPRESSION TAG                 
SEQADV 4O07 LEU A    6  UNP  P07900              EXPRESSION TAG                 
SEQADV 4O07 HIS A    7  UNP  P07900              EXPRESSION TAG                 
SEQADV 4O07 MET A    8  UNP  P07900              EXPRESSION TAG                 
SEQRES   1 A  233  GLY SER LEU HIS MET ASP GLN PRO MET GLU GLU GLU GLU          
SEQRES   2 A  233  VAL GLU THR PHE ALA PHE GLN ALA GLU ILE ALA GLN LEU          
SEQRES   3 A  233  MET SER LEU ILE ILE ASN THR PHE TYR SER ASN LYS GLU          
SEQRES   4 A  233  ILE PHE LEU ARG GLU LEU ILE SER ASN SER SER ASP ALA          
SEQRES   5 A  233  LEU ASP LYS ILE ARG TYR GLU SER LEU THR ASP PRO SER          
SEQRES   6 A  233  LYS LEU ASP SER GLY LYS GLU LEU HIS ILE ASN LEU ILE          
SEQRES   7 A  233  PRO ASN LYS GLN ASP ARG THR LEU THR ILE VAL ASP THR          
SEQRES   8 A  233  GLY ILE GLY MET THR LYS ALA ASP LEU ILE ASN ASN LEU          
SEQRES   9 A  233  GLY THR ILE ALA LYS SER GLY THR LYS ALA PHE MET GLU          
SEQRES  10 A  233  ALA LEU GLN ALA GLY ALA ASP ILE SER MET ILE GLY GLN          
SEQRES  11 A  233  PHE GLY VAL GLY PHE TYR SER ALA TYR LEU VAL ALA GLU          
SEQRES  12 A  233  LYS VAL THR VAL ILE THR LYS HIS ASN ASP ASP GLU GLN          
SEQRES  13 A  233  TYR ALA TRP GLU SER SER ALA GLY GLY SER PHE THR VAL          
SEQRES  14 A  233  ARG THR ASP THR GLY GLU PRO MET GLY ARG GLY THR LYS          
SEQRES  15 A  233  VAL ILE LEU HIS LEU LYS GLU ASP GLN THR GLU TYR LEU          
SEQRES  16 A  233  GLU GLU ARG ARG ILE LYS GLU ILE VAL LYS LYS HIS SER          
SEQRES  17 A  233  GLN PHE ILE GLY TYR PRO ILE THR LEU PHE VAL GLU LYS          
SEQRES  18 A  233  GLU ARG ASP LYS GLU VAL SER ASP ASP GLU ALA GLU              
HET    FGH  A4000      32                                                       
HETNAM     FGH 2,7,7-TRIMETHYL-9-[8-(2-METHYLPROPYL)-1-OXO-1,2,3,4-             
HETNAM   2 FGH  TETRAHYDROISOQUINOLIN-6-YL]-1,2,3,4,6,7,8,9-OCTAHYDRO-          
HETNAM   3 FGH  5H-BETA-CARBOLIN-5-ONE                                          
FORMUL   2  FGH    C27 H35 N3 O2                                                
FORMUL   3  HOH   *210(H2 O)                                                    
HELIX    1   1 GLN A   23  THR A   36  1                                  14    
HELIX    2   2 GLU A   42  SER A   63  1                                  22    
HELIX    3   3 LEU A   64  THR A   65  5                                   2    
HELIX    4   4 ASP A   66  ASP A   71  5                                   6    
HELIX    5   5 THR A   99  ASN A  105  1                                   7    
HELIX    6   6 ASN A  105  ALA A  124  1                                  20    
HELIX    7   7 ASP A  127  GLY A  135  5                                   9    
HELIX    8   8 VAL A  136  LEU A  143  5                                   8    
HELIX    9   9 GLU A  192  LEU A  198  5                                   7    
HELIX   10  10 GLU A  199  SER A  211  1                                  13    
SHEET    1   A 8 GLU A  18  ALA A  21  0                                        
SHEET    2   A 8 SER A 169  THR A 174 -1  O  PHE A 170   N  PHE A  20           
SHEET    3   A 8 GLN A 159  SER A 164 -1  N  ALA A 161   O  ARG A 173           
SHEET    4   A 8 ALA A 145  LYS A 153 -1  N  VAL A 150   O  TRP A 162           
SHEET    5   A 8 GLY A 183  LEU A 190 -1  O  ILE A 187   N  THR A 149           
SHEET    6   A 8 THR A  88  ASP A  93 -1  N  LEU A  89   O  LEU A 188           
SHEET    7   A 8 ILE A  78  ASN A  83 -1  N  ILE A  81   O  THR A  90           
SHEET    8   A 8 ILE A 218  LEU A 220  1  O  THR A 219   N  LEU A  80           
SITE     1 AC1 11 ASN A  51  SER A  52  ALA A  55  ASP A  93                    
SITE     2 AC1 11 MET A  98  GLY A 135  TYR A 139  TRP A 162                    
SITE     3 AC1 11 THR A 184  HOH A4101  HOH A4104                               
CRYST1   68.630   90.120   98.490  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      0.014571  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011096  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010153        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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