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Database: PDB
Entry: 4YKU
LinkDB: 4YKU
Original site: 4YKU 
HEADER    CHAPERONE/INHIBITOR                     04-MAR-15   4YKU              
TITLE     HEAT SHOCK PROTEIN 90 BOUND TO CS311                                  
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 4YKU    1       REMARK                                   
REVDAT   1   09-MAR-16 4YKU    0                                                
JRNL        AUTH   Y.N.KANG,J.A.STUCKEY                                         
JRNL        TITL   STRUCTURE OF HEAT SHOCK PROTEIN 90 BOUND TO CS311            
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.70 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) : 1.70                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 34.39                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 31714                          
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)  : 0.177                          
REMARK   3   R VALUE            (WORKING SET)  : 0.176                          
REMARK   3   FREE R VALUE                      : 0.196                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 5.060                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 1605                           
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               : 16                       
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 1.70                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 1.76                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 98.50                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2516                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.1937                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2393                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.1929                   
REMARK   3   BIN FREE R VALUE                        : 0.2075                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.89                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 123                      
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          : 15                                      
REMARK   3   SOLVENT ATOMS            : 242                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 26.02                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 29.59                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 5.22930                                              
REMARK   3    B22 (A**2) : -5.70950                                             
REMARK   3    B33 (A**2) : 0.48020                                              
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) : 0.192               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : 0.090               
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : 0.086               
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.085               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : 0.082               
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      : 0.955                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.952                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 1732   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 2353   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 837    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 45     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 280    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 1732   ; 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   : 242    ; 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   : 2206   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 0.96                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 3.69                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 2.63                     
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):  -11.9556  -17.6923  -32.0553           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0510 T22:    0.0568                                    
REMARK   3     T33:   -0.0364 T12:    0.0084                                    
REMARK   3     T13:   -0.0187 T23:    0.0198                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.1742 L22:    0.8646                                    
REMARK   3     L33:    0.4162 L12:    0.8671                                    
REMARK   3     L13:   -0.5022 L23:   -0.2591                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0119 S12:    0.1148 S13:    0.0046                     
REMARK   3     S21:    0.0126 S22:   -0.0022 S23:    0.0354                     
REMARK   3     S31:    0.0094 S32:   -0.0006 S33:   -0.0097                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: {A|42 - 95}                                            
REMARK   3    ORIGIN FOR THE GROUP (A):    8.9851  -10.8537  -26.8981           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0158 T22:   -0.0473                                    
REMARK   3     T33:   -0.0075 T12:   -0.0094                                    
REMARK   3     T13:   -0.0168 T23:    0.0130                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    1.3811 L22:    0.4235                                    
REMARK   3     L33:    1.1851 L12:   -0.0247                                    
REMARK   3     L13:    0.2058 L23:   -0.1967                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0203 S12:    0.0816 S13:    0.0430                     
REMARK   3     S21:    0.0467 S22:   -0.0242 S23:   -0.0948                     
REMARK   3     S31:   -0.0509 S32:    0.0207 S33:    0.0039                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: {A|96 - 185}                                           
REMARK   3    ORIGIN FOR THE GROUP (A):   -3.7602  -14.1189  -25.5188           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0178 T22:   -0.0511                                    
REMARK   3     T33:   -0.0363 T12:   -0.0026                                    
REMARK   3     T13:   -0.0090 T23:    0.0112                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    2.2633 L22:    0.7143                                    
REMARK   3     L33:    1.1536 L12:    0.2804                                    
REMARK   3     L13:   -0.0801 L23:   -0.0537                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0756 S12:    0.0359 S13:    0.1097                     
REMARK   3     S21:    0.1019 S22:   -0.0343 S23:    0.0089                     
REMARK   3     S31:   -0.0919 S32:   -0.0820 S33:   -0.0413                     
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: {A|186 - 223}                                          
REMARK   3    ORIGIN FOR THE GROUP (A):    8.4693  -17.2936  -39.5539           
REMARK   3    T TENSOR                                                          
REMARK   3     T11:   -0.0199 T22:    0.0216                                    
REMARK   3     T33:   -0.0230 T12:    0.0045                                    
REMARK   3     T13:   -0.0116 T23:   -0.0062                                    
REMARK   3    L TENSOR                                                          
REMARK   3     L11:    0.5374 L22:    0.3122                                    
REMARK   3     L33:    1.2796 L12:   -0.1273                                    
REMARK   3     L13:   -0.4243 L23:    0.1214                                    
REMARK   3    S TENSOR                                                          
REMARK   3     S11:    0.0068 S12:    0.1410 S13:   -0.0333                     
REMARK   3     S21:   -0.0203 S22:   -0.0220 S23:   -0.0171                     
REMARK   3     S31:    0.0054 S32:    0.0066 S33:    0.0152                     
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4YKU 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_1000207623.                                   
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   : 31714                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.700                              
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     (%) : 99.9                               
REMARK 200  DATA REDUNDANCY                : 7.100                              
REMARK 200  R MERGE                    (I) : 0.06300                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 13.1000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.70                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.73                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 7.30                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.38300                            
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   (%): 54.37                                     
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       32.53350            
REMARK 290   SMTRY2   5  0.000000  1.000000  0.000000       44.29950            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       50.02150            
REMARK 290   SMTRY1   6 -1.000000  0.000000  0.000000       32.53350            
REMARK 290   SMTRY2   6  0.000000 -1.000000  0.000000       44.29950            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       50.02150            
REMARK 290   SMTRY1   7 -1.000000  0.000000  0.000000       32.53350            
REMARK 290   SMTRY2   7  0.000000  1.000000  0.000000       44.29950            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000       50.02150            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000       32.53350            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000       44.29950            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000       50.02150            
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       53.88    -95.26                                   
REMARK 500    ALA A 166     -141.49     63.35                                   
REMARK 500    ARG A 182      137.44   -171.45                                   
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 4ER 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: 4YKT   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  4YKU A    2   236  UNP    P07900   HS90A_HUMAN      2    236             
SEQADV 4YKU SER A   -1  UNP  P07900              EXPRESSION TAG                 
SEQADV 4YKU ASN A    0  UNP  P07900              EXPRESSION TAG                 
SEQADV 4YKU 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    4ER  A 301      23                                                       
HETNAM     4ER 6-(2-CHLOROPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE                    
FORMUL   2  4ER    C9 H8 CL N5                                                  
FORMUL   3  HOH   *242(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  ALA A  124  1                                  15    
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 VAL A  17  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 13 SER A  52  ALA A  55  ASP A  93  GLY A  97                    
SITE     2 AC1 13 MET A  98  LEU A 107  THR A 109  PHE A 138                    
SITE     3 AC1 13 THR A 184  HOH A 468  HOH A 492  HOH A 547                    
SITE     4 AC1 13 HOH A 559                                                     
CRYST1   65.067   88.599  100.043  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      0.015369  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011287  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.009996        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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