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Database: PDB
Entry: 4YKT
LinkDB: 4YKT
Original site: 4YKT 
HEADER    CHAPERONE/INHIBITOR                     04-MAR-15   4YKT              
TITLE     HEAT SHOCK PROTEIN 90 BOUND TO CS307                                  
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 4YKT    1       REMARK                                   
REVDAT   1   09-MAR-16 4YKT    0                                                
JRNL        AUTH   Y.N.KANG,J.A.STUCKEY                                         
JRNL        TITL   STRUCTURE OF HEAT SHOCK PROTEIN 90 BOUND TO CS307            
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.85 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) : 1.85                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 34.45                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 24823                          
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)  : 0.181                          
REMARK   3   R VALUE            (WORKING SET)  : 0.180                          
REMARK   3   FREE R VALUE                      : 0.214                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.090                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1263                           
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               : 12                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.85                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.93                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.32                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2909                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2000                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2757                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.1981                   
REMARK   3   BIN FREE R VALUE                        : 0.2332                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 5.23                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 152                      
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          : 30                                      
REMARK   3   SOLVENT ATOMS            : 190                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 32.62                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 37.45                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 6.10520                                              
REMARK   3    B22 (A**2) : -8.42660                                             
REMARK   3    B33 (A**2) : 2.32140                                              
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) : 0.221               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.115               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.112               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.109               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.109               
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      : 0.954                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.940                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 1733   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 2355   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 820    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 45     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 288    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 1733   ; 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   : 234    ; 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   : 2165   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 0.99                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.63                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 2.79                     
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 - 73}                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   -0.9529  -33.9277  -22.1241           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0450 T22:   -0.0348                                    
REMARK   3     T33:   -0.0399 T12:   -0.0177                                    
REMARK   3     T13:    0.0029 T23:    0.0210                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    2.1912 L22:    1.3284                                    
REMARK   3     L33:    0.3051 L12:   -0.7359                                    
REMARK   3     L13:    0.2874 L23:   -0.1325                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0306 S12:   -0.1486 S13:   -0.0962                     
REMARK   3     S21:   -0.0474 S22:   -0.0046 S23:   -0.0884                     
REMARK   3     S31:    0.0926 S32:   -0.1509 S33:   -0.0261                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: {A|74 - 94}                                            
REMARK   3    ORIGIN FOR THE GROUP (A):   10.6056  -25.5273  -19.8347           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:    0.0115 T22:   -0.0605                                    
REMARK   3     T33:    0.0398 T12:    0.0062                                    
REMARK   3     T13:    0.0490 T23:   -0.0101                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.0684 L22:    0.1400                                    
REMARK   3     L33:    0.2376 L12:    0.6724                                    
REMARK   3     L13:    0.4796 L23:    0.0123                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0002 S12:   -0.0267 S13:    0.0220                     
REMARK   3     S21:    0.0018 S22:   -0.0138 S23:   -0.0083                     
REMARK   3     S31:   -0.0048 S32:    0.0130 S33:    0.0136                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: {A|95 - 185}                                           
REMARK   3    ORIGIN FOR THE GROUP (A):   -3.9338  -30.2852  -24.3651           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0116 T22:   -0.0511                                    
REMARK   3     T33:   -0.0343 T12:    0.0081                                    
REMARK   3     T13:    0.0214 T23:    0.0036                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    2.9300 L22:    0.7695                                    
REMARK   3     L33:    0.3516 L12:   -0.2679                                    
REMARK   3     L13:    0.4744 L23:   -0.4181                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0567 S12:   -0.0884 S13:   -0.0762                     
REMARK   3     S21:   -0.1370 S22:   -0.0122 S23:   -0.0020                     
REMARK   3     S31:    0.0634 S32:   -0.1001 S33:   -0.0446                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: {A|186 - 223}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):    8.4162  -27.3600  -10.3920           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0528 T22:    0.0770                                    
REMARK   3     T33:   -0.0318 T12:   -0.0063                                    
REMARK   3     T13:    0.0121 T23:   -0.0209                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.3488 L22:    0.0446                                    
REMARK   3     L33:    1.1209 L12:    0.0708                                    
REMARK   3     L13:    0.8795 L23:    0.0698                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0111 S12:   -0.1465 S13:    0.0294                     
REMARK   3     S21:    0.0056 S22:   -0.0199 S23:   -0.0307                     
REMARK   3     S31:   -0.0134 S32:    0.0016 S33:    0.0089                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4YKT 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_1000207622.                                   
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   : 24826                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.850                              
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     (%) : 99.7                               
REMARK 200  DATA REDUNDANCY                : 7.300                              
REMARK 200  R MERGE                    (I) : 0.04500                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 17.4000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.85                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.88                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.40                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.40900                            
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   (%): 54.24                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.69                     
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       32.46600            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       44.53150            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       49.72500            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       32.46600            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       44.53150            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       49.72500            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       32.46600            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       44.53150            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       49.72500            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       32.46600            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       44.53150            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       49.72500            
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       53.83    -95.54                                   
REMARK 500    ALA A 166     -141.66     63.58                                   
REMARK 500    GLU A 178       96.22      4.22                                   
REMARK 500    ARG A 182      136.38   -171.22                                   
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 4EQ A 301                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4YKQ   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4YKR   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  4YKT A    2   236  UNP    P07900   HS90A_HUMAN      2    236             
SEQADV 4YKT SER A   -1  UNP  P07900              EXPRESSION TAG                 
SEQADV 4YKT ASN A    0  UNP  P07900              EXPRESSION TAG                 
SEQADV 4YKT 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    4EQ  A 301      45                                                       
HETNAM     4EQ 1-(5-CHLORO-2,4-DIHYDROXYPHENYL)-5-                              
HETNAM   2 4EQ  ({[DIHYDROXY(PYRIDIN-3-YL)-LAMBDA~4~-                           
HETNAM   3 4EQ  SULFANYL]AMINO}METHYL)-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-           
HETNAM   4 4EQ  ONE                                                             
FORMUL   2  4EQ    C19 H17 CL N4 O5 S                                           
FORMUL   3  HOH   *190(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  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 15 ASN A  51  ALA A  55  LYS A  58  TYR A  61                    
SITE     2 AC1 15 ASP A  93  ILE A  96  GLY A  97  MET A  98                    
SITE     3 AC1 15 GLY A 108  PHE A 138  THR A 184  VAL A 186                    
SITE     4 AC1 15 HOH A 426  HOH A 428  HOH A 436                               
CRYST1   64.932   89.063   99.450  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      0.015401  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011228  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010055        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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