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Database: PDB
Entry: 5LO0
LinkDB: 5LO0
Original site: 5LO0 
HEADER    CHAPERONE                               08-AUG-16   5LO0              
TITLE     HSP90 WITH INDAZOLE DERIVATIVE                                        
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HEAT SHOCK PROTEIN HSP 90-ALPHA;                           
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: HEAT SHOCK 86 KDA,HSP86,LIPOPOLYSACCHARIDE-ASSOCIATED       
COMPND   5 PROTEIN 2,LPS-ASSOCIATED PROTEIN 2,RENAL CARCINOMA ANTIGEN NY-REN-38;
COMPND   6 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 GENE: HSP90AA1, HSP90A, HSPC1, HSPCA;                                
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    CHAPERONE                                                             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    U.GRAEDLER,M.AMARAL,D.SCHUETZ                                         
REVDAT   3   06-JUN-18 5LO0    1       JRNL                                     
REVDAT   2   23-MAY-18 5LO0    1       JRNL                                     
REVDAT   1   29-NOV-17 5LO0    0                                                
JRNL        AUTH   D.A.SCHUETZ,L.RICHTER,M.AMARAL,M.GRANDITS,U.GRADLER,D.MUSIL, 
JRNL        AUTH 2 H.P.BUCHSTALLER,H.M.EGGENWEILER,M.FRECH,G.F.ECKER            
JRNL        TITL   LIGAND DESOLVATION STEERS ON-RATE AND IMPACTS DRUG RESIDENCE 
JRNL        TITL 2 TIME OF HEAT SHOCK PROTEIN 90 (HSP90) INHIBITORS.            
JRNL        REF    J. MED. CHEM.                 V.  61  4397 2018              
JRNL        REFN                   ISSN 1520-4804                               
JRNL        PMID   29701469                                                     
JRNL        DOI    10.1021/ACS.JMEDCHEM.8B00080                                 
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.30 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.11.6                                        
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) : 2.30                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 45.56                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 13653                          
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)  : 0.197                          
REMARK   3   R VALUE            (WORKING SET)  : 0.195                          
REMARK   3   FREE R VALUE                      : 0.227                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.000                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 683                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : 0.010                          
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 7                        
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 2.30                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.48                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.10                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2757                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2000                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2619                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.1980                   
REMARK   3   BIN FREE R VALUE                        : 0.2520                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 5.01                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 138                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : 0.000                    
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 1626                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 40                                      
REMARK   3   SOLVENT ATOMS            : 47                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 63.17                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 70.00                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 6.15090                                              
REMARK   3    B22 (A**2) : -5.35340                                             
REMARK   3    B33 (A**2) : -0.79740                                             
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) : 0.280               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.228               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.184               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.226               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.185               
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      : 0.949                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.932                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 1698   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 2298   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 597    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 46     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 241    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 1698   ; 20.000 ; HARMONIC            
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   : 229    ; 5.000  ; SEMIHARMONIC        
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   : 1972   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.11                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.19                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 17.54                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: { A|* }                                                
REMARK   3    ORIGIN FOR THE GROUP (A):    0.0109  -14.8085  -20.5202           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.1454 T22:   -0.2191                                    
REMARK   3     T33:   -0.2145 T12:    0.0148                                    
REMARK   3     T13:   -0.0214 T23:   -0.0207                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    5.8811 L22:    2.4961                                    
REMARK   3     L33:    4.2204 L12:   -1.3918                                    
REMARK   3     L13:   -1.7299 L23:    1.5691                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.2245 S12:    0.1127 S13:    0.3433                     
REMARK   3     S21:   -0.2738 S22:   -0.0742 S23:   -0.1038                     
REMARK   3     S31:   -0.3492 S32:   -0.0177 S33:   -0.1503                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5LO0 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 08-AUG-16.                  
REMARK 100 THE DEPOSITION ID IS D_1200001084.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 20-MAY-09                          
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               : NSLS                               
REMARK 200  BEAMLINE                       : X1A                                
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                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 2M                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XDS                                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 13667                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.300                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 70.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.4                               
REMARK 200  DATA REDUNDANCY                : 5.000                              
REMARK 200  R MERGE                    (I) : 0.04000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 25.2500                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.30                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.44                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 97.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.53300                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.310                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 4EEH                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 57.74                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.91                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 100 MM BISTRIS PH 6.5, 250 MM NAF, 21    
REMARK 280  -26% PEG3350, 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       33.29650            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       45.56500            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       49.33550            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       33.29650            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       45.56500            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       49.33550            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       33.29650            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       45.56500            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       49.33550            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       33.29650            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       45.56500            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       49.33550            
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 TOTAL BURIED SURFACE AREA: 0 ANGSTROM**2                             
REMARK 350 SURFACE AREA OF THE COMPLEX: 10230 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 0.0 KCAL/MOL                          
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 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     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    16                                                      
REMARK 465     LYS A   224                                                      
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: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   NZ   LYS A    58     NZ   LYS A    58     2555     0.79            
REMARK 500   CE   LYS A    58     NZ   LYS A    58     2555     2.04            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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    ALA A 124        8.03    -63.82                                   
REMARK 500    ALA A 166     -144.65     60.27                                   
REMARK 500    ARG A 182      138.27   -172.09                                   
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 70N A 301                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4EEH   RELATED DB: PDB                                   
DBREF  5LO0 A    9   236  UNP    P07900   HS90A_HUMAN      9    236             
SEQADV 5LO0 GLY A    8  UNP  P07900              EXPRESSION TAG                 
SEQRES   1 A  229  GLY ASP GLN PRO MET GLU GLU GLU GLU VAL GLU THR PHE          
SEQRES   2 A  229  ALA PHE GLN ALA GLU ILE ALA GLN LEU MET SER LEU ILE          
SEQRES   3 A  229  ILE ASN THR PHE TYR SER ASN LYS GLU ILE PHE LEU ARG          
SEQRES   4 A  229  GLU LEU ILE SER ASN SER SER ASP ALA LEU ASP LYS ILE          
SEQRES   5 A  229  ARG TYR GLU SER LEU THR ASP PRO SER LYS LEU ASP SER          
SEQRES   6 A  229  GLY LYS GLU LEU HIS ILE ASN LEU ILE PRO ASN LYS GLN          
SEQRES   7 A  229  ASP ARG THR LEU THR ILE VAL ASP THR GLY ILE GLY MET          
SEQRES   8 A  229  THR LYS ALA ASP LEU ILE ASN ASN LEU GLY THR ILE ALA          
SEQRES   9 A  229  LYS SER GLY THR LYS ALA PHE MET GLU ALA LEU GLN ALA          
SEQRES  10 A  229  GLY ALA ASP ILE SER MET ILE GLY GLN PHE GLY VAL GLY          
SEQRES  11 A  229  PHE TYR SER ALA TYR LEU VAL ALA GLU LYS VAL THR VAL          
SEQRES  12 A  229  ILE THR LYS HIS ASN ASP ASP GLU GLN TYR ALA TRP GLU          
SEQRES  13 A  229  SER SER ALA GLY GLY SER PHE THR VAL ARG THR ASP THR          
SEQRES  14 A  229  GLY GLU PRO MET GLY ARG GLY THR LYS VAL ILE LEU HIS          
SEQRES  15 A  229  LEU LYS GLU ASP GLN THR GLU TYR LEU GLU GLU ARG ARG          
SEQRES  16 A  229  ILE LYS GLU ILE VAL LYS LYS HIS SER GLN PHE ILE GLY          
SEQRES  17 A  229  TYR PRO ILE THR LEU PHE VAL GLU LYS GLU ARG ASP LYS          
SEQRES  18 A  229  GLU VAL SER ASP ASP GLU ALA GLU                              
HET    70N  A 301      40                                                       
HETNAM     70N [2-AZANYL-6-[4,5-BIS(FLUORANYL)-2-(4-METHYLPIPERAZIN-1-          
HETNAM   2 70N  YL)SULFONYL-PHENYL]QUINAZOLIN-4-YL]-(1,3-                       
HETNAM   3 70N  DIHYDROISOINDOL-2-YL)METHANONE                                  
FORMUL   2  70N    C28 H26 F2 N6 O3 S                                           
FORMUL   3  HOH   *47(H2 O)                                                     
HELIX    1 AA1 GLN A   23  THR A   36  1                                  14    
HELIX    2 AA2 GLU A   42  ASP A   66  1                                  25    
HELIX    3 AA3 PRO A   67  ASP A   71  5                                   5    
HELIX    4 AA4 THR A   99  ASN A  105  1                                   7    
HELIX    5 AA5 ASN A  105  ALA A  124  1                                  20    
HELIX    6 AA6 ASP A  127  GLY A  135  5                                   9    
HELIX    7 AA7 VAL A  136  LEU A  143  5                                   8    
HELIX    8 AA8 GLN A  194  LEU A  198  5                                   5    
HELIX    9 AA9 GLU A  199  SER A  211  1                                  13    
SHEET    1 AA1 8 GLU A  18  ALA A  21  0                                        
SHEET    2 AA1 8 SER A 169  THR A 174 -1  O  VAL A 172   N  GLU A  18           
SHEET    3 AA1 8 TYR A 160  SER A 164 -1  N  ALA A 161   O  ARG A 173           
SHEET    4 AA1 8 ALA A 145  LYS A 153 -1  N  VAL A 150   O  TRP A 162           
SHEET    5 AA1 8 GLY A 183  LEU A 190 -1  O  ILE A 187   N  THR A 149           
SHEET    6 AA1 8 THR A  88  ASP A  93 -1  N  ILE A  91   O  VAL A 186           
SHEET    7 AA1 8 ILE A  78  ASN A  83 -1  N  ILE A  81   O  THR A  90           
SHEET    8 AA1 8 ILE A 218  LEU A 220  1  O  THR A 219   N  LEU A  80           
SITE     1 AC1 16 ASN A  51  ALA A  55  TYR A  61  ASP A  93                    
SITE     2 AC1 16 ILE A  96  GLY A  97  MET A  98  ASP A 102                    
SITE     3 AC1 16 ASN A 106  LEU A 107  PHE A 138  TYR A 139                    
SITE     4 AC1 16 TRP A 162  THR A 184  HOH A 408  HOH A 435                    
CRYST1   66.593   91.130   98.671  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      0.015017  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.010973  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010135        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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