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Database: PDB
Entry: 4YKR
LinkDB: 4YKR
Original site: 4YKR 
HEADER    CHAPERONE/INHIBITOR                     04-MAR-15   4YKR              
TITLE     HEAT SHOCK PROTEIN 90 BOUND TO CS302                                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HEAT SHOCK PROTEIN HSP 90-ALPHA;                           
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 2-236;                                        
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;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: ROSETTA 2                                  
KEYWDS    CHAPERONE, PROTEIN-INHIBITOR COMPLEX, HSP 90, CHAPERONE-INHIBITOR     
KEYWDS   2 COMPLEX                                                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Y.N.KANG,J.A.STUCKEY                                                  
REVDAT   2   13-APR-16 4YKR    1       REMARK                                   
REVDAT   1   09-MAR-16 4YKR    0                                                
JRNL        AUTH   Y.N.KANG,J.A.STUCKEY                                         
JRNL        TITL   STRUCTURE OF HEAT SHOCK PROTEIN 90 BOUND TO CS302            
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.61 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER-TNT BUSTER 2.11.1                             
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) : 1.61                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 33.22                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 37603                          
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)  : 0.176                          
REMARK   3   R VALUE            (WORKING SET)  : 0.175                          
REMARK   3   FREE R VALUE                      : 0.195                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 4.990                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1875                           
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               : 19                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.61                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.65                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.47                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2880                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.1917                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2732                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.1908                   
REMARK   3   BIN FREE R VALUE                        : 0.2091                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 5.14                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 148                      
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            : 1627                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 39                                      
REMARK   3   SOLVENT ATOMS            : 250                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 27.98                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 32.22                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 1.95070                                              
REMARK   3    B22 (A**2) : -5.93040                                             
REMARK   3    B33 (A**2) : 3.97970                                              
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) : 0.187               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.077               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.075               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.072               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.072               
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      : 0.959                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.951                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 1760   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 2393   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 842    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 45     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 286    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 1760   ; 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   : 241    ; 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   : 2216   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.02                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.88                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 2.71                     
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 4                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: {A|16 - 41}                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   11.9224   17.8416   17.8974           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0698 T22:    0.0670                                    
REMARK   3     T33:   -0.0224 T12:    0.0031                                    
REMARK   3     T13:    0.0227 T23:   -0.0253                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.6921 L22:    1.0715                                    
REMARK   3     L33:    0.5469 L12:    0.7986                                    
REMARK   3     L13:    0.5518 L23:    0.4366                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0127 S12:    0.1360 S13:    0.0197                     
REMARK   3     S21:    0.0207 S22:   -0.0073 S23:   -0.0440                     
REMARK   3     S31:   -0.0093 S32:    0.0154 S33:   -0.0054                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: {A|42 - 90}                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   -8.9319   10.3428   22.9791           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0361 T22:   -0.0464                                    
REMARK   3     T33:   -0.0086 T12:   -0.0116                                    
REMARK   3     T13:    0.0150 T23:   -0.0199                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.8393 L22:    0.6979                                    
REMARK   3     L33:    1.5758 L12:    0.0983                                    
REMARK   3     L13:   -0.4881 L23:    0.1032                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0205 S12:    0.0227 S13:   -0.0495                     
REMARK   3     S21:    0.0501 S22:   -0.0118 S23:    0.1154                     
REMARK   3     S31:    0.0694 S32:   -0.0169 S33:   -0.0087                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: {A|91 - 186}                                           
REMARK   3    ORIGIN FOR THE GROUP (A):    3.0915   14.4758   24.4829           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0371 T22:   -0.0501                                    
REMARK   3     T33:   -0.0346 T12:   -0.0155                                    
REMARK   3     T13:    0.0076 T23:   -0.0132                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    2.4219 L22:    0.9516                                    
REMARK   3     L33:    1.0618 L12:    0.4540                                    
REMARK   3     L13:    0.2045 L23:   -0.1425                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0889 S12:    0.0021 S13:   -0.1086                     
REMARK   3     S21:    0.0731 S22:   -0.0417 S23:   -0.0334                     
REMARK   3     S31:    0.0848 S32:    0.0936 S33:   -0.0472                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: {A|187 - 223}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):   -8.4911   17.0893   10.3484           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0200 T22:    0.0055                                    
REMARK   3     T33:   -0.0211 T12:    0.0067                                    
REMARK   3     T13:    0.0083 T23:    0.0080                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.0331 L22:    0.3012                                    
REMARK   3     L33:    1.8624 L12:   -0.0895                                    
REMARK   3     L13:    0.3637 L23:   -0.3155                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0103 S12:    0.1616 S13:    0.0435                     
REMARK   3     S21:   -0.0290 S22:   -0.0119 S23:    0.0344                     
REMARK   3     S31:   -0.0101 S32:    0.0238 S33:    0.0015                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4YKR COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 11-MAR-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000207621.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 13-JUN-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 8.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 21-ID-D                            
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97852                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : RAYONIX MX-300                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-2000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 37838                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.600                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.5                               
REMARK 200  DATA REDUNDANCY                : 7.100                              
REMARK 200  R MERGE                    (I) : 0.05700                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 13.4000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.60                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.63                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.30                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.46600                            
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: NULL                                                  
REMARK 200 STARTING MODEL: IN-HOUSE APO STRUCTURE                               
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 54.41                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.70                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 26% PEG 4000, 0.2 M MGCL2, 0.1 M TRIS    
REMARK 280  PH 8.0, CRYO CONDITIONS: 35% PEG 4000, 10% GLYCEROL, VAPOR          
REMARK 280  DIFFUSION, SITTING 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       32.48400            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       44.52250            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       49.88600            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       32.48400            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       44.52250            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       49.88600            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       32.48400            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       44.52250            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       49.88600            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       32.48400            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       44.52250            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       49.88600            
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 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     SER A    -1                                                      
REMARK 465     ASN A     0                                                      
REMARK 465     ALA A     1                                                      
REMARK 465     PRO A     2                                                      
REMARK 465     GLU A     3                                                      
REMARK 465     GLU A     4                                                      
REMARK 465     THR A     5                                                      
REMARK 465     GLN A     6                                                      
REMARK 465     THR A     7                                                      
REMARK 465     GLN 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     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 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     GLU A  16    CG   CD   OE1  OE2                                  
REMARK 470     GLN A 123    CG   CD   OE1  NE2                                  
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    ILE A 110       56.80    -90.45                                   
REMARK 500    ALA A 166     -143.94     64.68                                   
REMARK 500    GLU A 178       85.79     29.66                                   
REMARK 500    GLU A 178       87.67     26.85                                   
REMARK 500    ARG A 182      139.58   -172.15                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 650        DISTANCE =  6.03 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue 4EP A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL A 302                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL A 303                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue GOL A 304                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4YKQ   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4YKT   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4YKU   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4YKW   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4YKX   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4YKY   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4YKZ   RELATED DB: PDB                                   
DBREF  4YKR A    2   236  UNP    P07900   HS90A_HUMAN      2    236             
SEQADV 4YKR SER A   -1  UNP  P07900              EXPRESSION TAG                 
SEQADV 4YKR ASN A    0  UNP  P07900              EXPRESSION TAG                 
SEQADV 4YKR ALA A    1  UNP  P07900              EXPRESSION TAG                 
SEQRES   1 A  238  SER ASN ALA PRO GLU GLU THR GLN THR GLN ASP GLN PRO          
SEQRES   2 A  238  MET GLU GLU GLU GLU VAL GLU THR PHE ALA PHE GLN ALA          
SEQRES   3 A  238  GLU ILE ALA GLN LEU MET SER LEU ILE ILE ASN THR PHE          
SEQRES   4 A  238  TYR SER ASN LYS GLU ILE PHE LEU ARG GLU LEU ILE SER          
SEQRES   5 A  238  ASN SER SER ASP ALA LEU ASP LYS ILE ARG TYR GLU SER          
SEQRES   6 A  238  LEU THR ASP PRO SER LYS LEU ASP SER GLY LYS GLU LEU          
SEQRES   7 A  238  HIS ILE ASN LEU ILE PRO ASN LYS GLN ASP ARG THR LEU          
SEQRES   8 A  238  THR ILE VAL ASP THR GLY ILE GLY MET THR LYS ALA ASP          
SEQRES   9 A  238  LEU ILE ASN ASN LEU GLY THR ILE ALA LYS SER GLY THR          
SEQRES  10 A  238  LYS ALA PHE MET GLU ALA LEU GLN ALA GLY ALA ASP ILE          
SEQRES  11 A  238  SER MET ILE GLY GLN PHE GLY VAL GLY PHE TYR SER ALA          
SEQRES  12 A  238  TYR LEU VAL ALA GLU LYS VAL THR VAL ILE THR LYS HIS          
SEQRES  13 A  238  ASN ASP ASP GLU GLN TYR ALA TRP GLU SER SER ALA GLY          
SEQRES  14 A  238  GLY SER PHE THR VAL ARG THR ASP THR GLY GLU PRO MET          
SEQRES  15 A  238  GLY ARG GLY THR LYS VAL ILE LEU HIS LEU LYS GLU ASP          
SEQRES  16 A  238  GLN THR GLU TYR LEU GLU GLU ARG ARG ILE LYS GLU ILE          
SEQRES  17 A  238  VAL LYS LYS HIS SER GLN PHE ILE GLY TYR PRO ILE THR          
SEQRES  18 A  238  LEU PHE VAL GLU LYS GLU ARG ASP LYS GLU VAL SER ASP          
SEQRES  19 A  238  ASP GLU ALA GLU                                              
HET    4EP  A 301      37                                                       
HET    GOL  A 302       6                                                       
HET    GOL  A 303       6                                                       
HET    GOL  A 304       6                                                       
HETNAM     4EP 1-(2,4-DIHYDROXY-5-PROPYLPHENYL)-1,3-DIHYDRO-2H-                 
HETNAM   2 4EP  BENZIMIDAZOL-2-ONE                                              
HETNAM     GOL GLYCEROL                                                         
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   2  4EP    C16 H16 N2 O3                                                
FORMUL   3  GOL    3(C3 H8 O3)                                                  
FORMUL   6  HOH   *250(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  106  THR A  109  5                                   4    
HELIX    6 AA6 ILE A  110  GLN A  123  1                                  14    
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 GLN A  194  LEU A  198  5                                   5    
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  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 11 ASN A  51  ALA A  55  ASP A  93  ILE A  96                    
SITE     2 AC1 11 GLY A  97  MET A  98  PHE A 138  THR A 184                    
SITE     3 AC1 11 VAL A 186  HOH A 426  HOH A 459                               
SITE     1 AC2  6 SER A  31  LEU A  32  ASN A  35  THR A  36                    
SITE     2 AC2  6 PRO A 179  HOH A 465                                          
SITE     1 AC3  5 HIS A  77  ASN A  79  SER A 169  THR A 219                    
SITE     2 AC3  5 HOH A 500                                                     
SITE     1 AC4  6 ASN A  40  GLU A  42  ILE A  43  ARG A  46                    
SITE     2 AC4  6 LYS A 209  HIS A 210                                          
CRYST1   64.968   89.045   99.772  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      0.015392  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011230  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010023        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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