GenomeNet

Database: PDB
Entry: 5LO6
LinkDB: 5LO6
Original site: 5LO6 
HEADER    CHAPERONE                               08-AUG-16   5LO6              
TITLE     HSP90 WITH INDAZOLE DERIVATIVE                                        
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HEAT SHOCK PROTEIN HSP 90-ALPHA;                           
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: ATPASE DOMAIN (8-236);                                     
COMPND   5 SYNONYM: HEAT SHOCK 86 KDA,HSP86,LIPOPOLYSACCHARIDE-ASSOCIATED       
COMPND   6 PROTEIN 2,LPS-ASSOCIATED PROTEIN 2,RENAL CARCINOMA ANTIGEN 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: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    CHAPERONE                                                             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    U.GRAEDLER,M.AMARAL                                                   
REVDAT   2   23-JAN-19 5LO6    1       JRNL                                     
REVDAT   1   29-NOV-17 5LO6    0                                                
JRNL        AUTH   D.B.KOKH,M.AMARAL,J.BOMKE,U.GRADLER,D.MUSIL,H.P.BUCHSTALLER, 
JRNL        AUTH 2 M.K.DREYER,M.FRECH,M.LOWINSKI,F.VALLEE,M.BIANCIOTTO,A.RAK,   
JRNL        AUTH 3 R.C.WADE                                                     
JRNL        TITL   ESTIMATION OF DRUG-TARGET RESIDENCE TIMES BY TAU-RANDOM      
JRNL        TITL 2 ACCELERATION MOLECULAR DYNAMICS SIMULATIONS.                 
JRNL        REF    J CHEM THEORY COMPUT          V.  14  3859 2018              
JRNL        REFN                   ISSN 1549-9626                               
JRNL        PMID   29768913                                                     
JRNL        DOI    10.1021/ACS.JCTC.8B00230                                     
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.40 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) : 2.40                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 49.63                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 12350                          
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)  : 0.193                          
REMARK   3   R VALUE            (WORKING SET)  : 0.192                          
REMARK   3   FREE R VALUE                      : 0.217                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 4.820                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 595                            
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               : 6                        
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 2.40                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.63                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.76                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2893                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.1950                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2755                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.1940                   
REMARK   3   BIN FREE R VALUE                        : 0.2260                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.77                     
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          : 33                                      
REMARK   3   SOLVENT ATOMS            : 13                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 81.38                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 86.06                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 6.19390                                              
REMARK   3    B22 (A**2) : -4.95010                                             
REMARK   3    B33 (A**2) : -1.24390                                             
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) : 0.290               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.246               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.188               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.251               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.192               
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      : 0.953                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.943                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 1689   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 2283   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 599    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 46     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 239    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 1689   ; 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   : 1859   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.15                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 2.93                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 18.47                    
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):    0.2688   14.8925   20.5022           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.1988 T22:   -0.2219                                    
REMARK   3     T33:   -0.1948 T12:    0.0162                                    
REMARK   3     T13:    0.0621 T23:   -0.0493                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    5.8698 L22:    2.9590                                    
REMARK   3     L33:    3.8575 L12:    1.0727                                    
REMARK   3     L13:    0.2392 L23:    0.5382                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0173 S12:   -0.1164 S13:   -0.2396                     
REMARK   3     S21:   -0.0082 S22:   -0.0260 S23:   -0.0162                     
REMARK   3     S31:    0.0122 S32:   -0.0720 S33:    0.0087                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 5LO6 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_1200001090.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 17-DEC-08                          
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
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   : 12350                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.400                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 49.630                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 93.8                               
REMARK 200  DATA REDUNDANCY                : 4.000                              
REMARK 200  R MERGE                    (I) : 0.04100                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 18.3000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.40                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.42200                            
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: MOLREP                                                
REMARK 200 STARTING MODEL: 4EEH                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 62.90                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.32                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: BIS-TRIS PROPAN, PH 6.5, 22% PEG 3350,   
REMARK 280  0.2M NAF, 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       33.88000            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       45.60500            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       49.63500            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       33.88000            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       45.60500            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       49.63500            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       33.88000            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       45.60500            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       49.63500            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       33.88000            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       45.60500            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       49.63500            
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: 10330 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 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 480   M RES C SSEQI ATOMS                                                
REMARK 480     LEU A   64   CA   CB   CG   CD1  CD2                             
REMARK 480     LEU A   70   CA   CB   CG   CD1  CD2                             
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    THR A  94       40.16   -109.11                                   
REMARK 500    ALA A 166     -145.05     64.92                                   
REMARK 500    PHE A 213       54.93   -119.47                                   
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 70O A 301                 
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 I222 A= 67.7370 B= 91.1370 C= 99.1630 ALPHA= 90.0000 BETA= 90.0000   
REMARK 999 MMA= 90.0000                                                         
DBREF  5LO6 A    9   236  UNP    P07900   HS90A_HUMAN      9    236             
SEQADV 5LO6 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    70O  A 301      33                                                       
HETNAM     70O 3-(3,3-DIMETHYLBUTYL)-~{N}-METHYL-~{N}-[4-(1-                    
HETNAM   2 70O  METHYLPIPERIDIN-4-YL)PHENYL]-6-OXIDANYL-2~{H}-                  
HETNAM   3 70O  INDAZOLE-5-CARBOXAMIDE                                          
FORMUL   2  70O    C27 H36 N4 O2                                                
FORMUL   3  HOH   *13(H2 O)                                                     
HELIX    1 AA1 GLN A   23  THR A   36  1                                  14    
HELIX    2 AA2 ASN A   40  GLU A   42  5                                   3    
HELIX    3 AA3 ILE A   43  ASP A   66  1                                  24    
HELIX    4 AA4 PRO A   67  GLY A   73  5                                   7    
HELIX    5 AA5 THR A   99  LEU A  107  1                                   9    
HELIX    6 AA6 GLY A  108  ALA A  124  1                                  17    
HELIX    7 AA7 ASP A  127  GLY A  135  5                                   9    
HELIX    8 AA8 VAL A  136  LEU A  143  5                                   8    
HELIX    9 AA9 GLU A  192  LEU A  198  5                                   7    
HELIX   10 AB1 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  PHE A 170   N  PHE A  20           
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  LEU A  89   O  LEU A 188           
SHEET    7 AA1 8 ILE A  78  ASN A  83 -1  N  ASN A  79   O  VAL A  92           
SHEET    8 AA1 8 ILE A 218  LEU A 220  1  O  THR A 219   N  LEU A  80           
SITE     1 AC1 13 ASN A  51  ASP A  54  ALA A  55  ASP A  93                    
SITE     2 AC1 13 GLY A  97  MET A  98  ASN A 106  GLY A 135                    
SITE     3 AC1 13 PHE A 138  THR A 184  VAL A 186  HOH A 408                    
SITE     4 AC1 13 HOH A 409                                                     
CRYST1   67.760   91.210   99.270  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      0.014758  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.010964  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010074        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
DBGET integrated database retrieval system