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Database: PDB
Entry: 1KT1
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Original site: 1KT1 
HEADER    ISOMERASE                               14-JAN-02   1KT1              
TITLE     STRUCTURE OF THE LARGE FKBP-LIKE PROTEIN, FKBP51, INVOLVED IN STEROID 
TITLE    2 RECEPTOR COMPLEXES                                                   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: FK506-BINDING PROTEIN FKBP51;                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 EC: 5.2.1.8;                                                         
COMPND   5 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: SAIMIRI BOLIVIENSIS;                            
SOURCE   3 ORGANISM_COMMON: BOLIVIAN SQUIRREL MONKEY;                           
SOURCE   4 ORGANISM_TAXID: 27679;                                               
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;                            
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET28A                                    
KEYWDS    FKBP-LIKE PPIASE, TPR REPEATS, ISOMERASE                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.R.SINARS,J.CHEUNG-FLYNN,R.A.RIMERMAN,J.G.SCAMMELL,D.F.SMITH,        
AUTHOR   2 J.C.CLARDY                                                           
REVDAT   3   14-FEB-24 1KT1    1       REMARK                                   
REVDAT   2   24-FEB-09 1KT1    1       VERSN                                    
REVDAT   1   04-FEB-03 1KT1    0                                                
JRNL        AUTH   C.R.SINARS,J.CHEUNG-FLYNN,R.A.RIMERMAN,J.G.SCAMMELL,         
JRNL        AUTH 2 D.F.SMITH,J.C.CLARDY                                         
JRNL        TITL   STRUCTURE OF THE LARGE FK506-BINDING PROTEIN FKBP51, AN      
JRNL        TITL 2 HSP90-BINDING PROTEIN AND A COMPONENT OF STEROID RECEPTOR    
JRNL        TITL 3 COMPLEXES                                                    
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 100   868 2003              
JRNL        REFN                   ISSN 0027-8424                               
JRNL        PMID   12538866                                                     
JRNL        DOI    10.1073/PNAS.0231020100                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.80 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.0                                              
REMARK   3   AUTHORS     : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-              
REMARK   3               : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU,              
REMARK   3               : READ,RICE,SIMONSON,WARREN                            
REMARK   3                                                                      
REMARK   3  REFINEMENT TARGET : ENGH & HUBER                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.80                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 43.05                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 1287156.860                    
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 99.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 16179                          
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 SET) : 0.255                           
REMARK   3   FREE R VALUE                     : 0.314                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 812                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.011                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 6                            
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.80                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.98                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 100.0                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 2525                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.3390                       
REMARK   3   BIN FREE R VALUE                    : 0.4220                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 5.10                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 136                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.036                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2961                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 10                                      
REMARK   3   SOLVENT ATOMS            : 31                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 45.40                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 50.80                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 13.07000                                             
REMARK   3    B22 (A**2) : 13.07000                                             
REMARK   3    B33 (A**2) : -26.15000                                            
REMARK   3    B12 (A**2) : 11.28000                                             
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) : 0.38                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.34                            
REMARK   3   LOW RESOLUTION CUTOFF        (A) : 5.00                            
REMARK   3                                                                      
REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : 0.54                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.41                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.016                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.800                           
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 22.30                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.800                           
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL MODEL : RESTRAINED                                
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
REMARK   3   MAIN-CHAIN BOND              (A**2) : 3.600 ; 2.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 5.520 ; 4.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 6.390 ; 4.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 8.350 ; 4.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.36                                                 
REMARK   3   BSOL        : 69.49                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  3  : ION.PARAM                                      
REMARK   3  PARAMETER FILE  4  : CIS_PEPTIDE.PARAM                              
REMARK   3  PARAMETER FILE  5  : NULL                                           
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : WATER.TOP                                      
REMARK   3  TOPOLOGY FILE  3   : ION.TOP                                        
REMARK   3  TOPOLOGY FILE  4   : NULL                                           
REMARK   3  TOPOLOGY FILE  5   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1KT1 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-JAN-02.                  
REMARK 100 THE DEPOSITION ID IS D_1000015311.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 10-MAY-00                          
REMARK 200  TEMPERATURE           (KELVIN) : 200                                
REMARK 200  PH                             : 5.8                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : CHESS                              
REMARK 200  BEAMLINE                       : F2                                 
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9251                             
REMARK 200  MONOCHROMATOR                  : SAGITALLY FOCUSED SI(111)          
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 4                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA, CCP4 (SCALA)                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 16210                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.800                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 45.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 3.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY                : 5.900                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.08700                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 6.8000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.80                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.95                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.10                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.42100                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.700                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MAD                          
REMARK 200 SOFTWARE USED: SHARP                                                 
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 60.26                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.10                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEGMME 5000, AMMONIUM SULFATE, PH 5.8,   
REMARK 280  VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 277K                     
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 32 2 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z+2/3                                            
REMARK 290       3555   -X+Y,-X,Z+1/3                                           
REMARK 290       4555   Y,X,-Z                                                  
REMARK 290       5555   X-Y,-Y,-Z+1/3                                           
REMARK 290       6555   -X,-X+Y,-Z+2/3                                          
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 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       88.43200            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000       44.21600            
REMARK 290   SMTRY1   4 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.866025  0.500000  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        0.00000            
REMARK 290   SMTRY2   5  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000 -1.000000       44.21600            
REMARK 290   SMTRY1   6 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000 -1.000000       88.43200            
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     MET A     1                                                      
REMARK 465     THR A     2                                                      
REMARK 465     THR A     3                                                      
REMARK 465     ASP A     4                                                      
REMARK 465     GLU A     5                                                      
REMARK 465     GLY A     6                                                      
REMARK 465     ALA A     7                                                      
REMARK 465     LYS A     8                                                      
REMARK 465     ASN A     9                                                      
REMARK 465     SER A    10                                                      
REMARK 465     ARG A    11                                                      
REMARK 465     GLY A    12                                                      
REMARK 465     ASN A    13                                                      
REMARK 465     PRO A    14                                                      
REMARK 465     ALA A    15                                                      
REMARK 465     ALA A    16                                                      
REMARK 465     THR A    17                                                      
REMARK 465     VAL A    18                                                      
REMARK 465     ALA A    19                                                      
REMARK 465     GLU A    20                                                      
REMARK 465     GLN A    21                                                      
REMARK 465     GLY A    22                                                      
REMARK 465     GLU A    23                                                      
REMARK 465     ASP A    24                                                      
REMARK 465     VAL A    25                                                      
REMARK 465     THR A    26                                                      
REMARK 465     SER A    27                                                      
REMARK 465     LYS A    38                                                      
REMARK 465     ARG A    39                                                      
REMARK 465     VAL A    40                                                      
REMARK 465     GLY A    41                                                      
REMARK 465     GLY A    64                                                      
REMARK 465     LYS A    65                                                      
REMARK 465     LYS A    66                                                      
REMARK 465     PHE A    67                                                      
REMARK 465     ASP A    68                                                      
REMARK 465     SER A    69                                                      
REMARK 465     SER A    70                                                      
REMARK 465     HIS A    71                                                      
REMARK 465     ASP A    72                                                      
REMARK 465     ARG A    73                                                      
REMARK 465     ASN A    74                                                      
REMARK 465     GLU A    75                                                      
REMARK 465     LYS A   108                                                      
REMARK 465     PRO A   109                                                      
REMARK 465     GLU A   110                                                      
REMARK 465     TYR A   111                                                      
REMARK 465     LYS A   422                                                      
REMARK 465     GLU A   423                                                      
REMARK 465     GLU A   424                                                      
REMARK 465     ALA A   425                                                      
REMARK 465     ASN A   426                                                      
REMARK 465     LYS A   427                                                      
REMARK 465     ALA A   428                                                      
REMARK 465     MET A   429                                                      
REMARK 465     SER A   430                                                      
REMARK 465     LYS A   431                                                      
REMARK 465     LYS A   432                                                      
REMARK 465     THR A   433                                                      
REMARK 465     SER A   434                                                      
REMARK 465     GLU A   435                                                      
REMARK 465     GLY A   436                                                      
REMARK 465     VAL A   437                                                      
REMARK 465     THR A   438                                                      
REMARK 465     ASN A   439                                                      
REMARK 465     GLU A   440                                                      
REMARK 465     LYS A   441                                                      
REMARK 465     LEU A   442                                                      
REMARK 465     THR A   443                                                      
REMARK 465     ALA A   444                                                      
REMARK 465     SER A   445                                                      
REMARK 465     HIS A   446                                                      
REMARK 465     ALA A   447                                                      
REMARK 465     VAL A   448                                                      
REMARK 465     GLU A   449                                                      
REMARK 465     GLU A   450                                                      
REMARK 465     GLU A   451                                                      
REMARK 465     LYS A   452                                                      
REMARK 465     PRO A   453                                                      
REMARK 465     GLU A   454                                                      
REMARK 465     GLY A   455                                                      
REMARK 465     HIS A   456                                                      
REMARK 465     VAL A   457                                                      
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     THR A 116    OG1  CG2                                            
REMARK 480                                                                      
REMARK 480 ZERO OCCUPANCY ATOM                                                  
REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 480   M RES C SSEQI ATOMS                                                
REMARK 480     LYS A   28   CG   CD   CE   NZ                                   
REMARK 480     LYS A   29   CG   CD   CE   NZ                                   
REMARK 480     LYS A   35   CG   CD   CE   NZ                                   
REMARK 480     GLU A   44   CG   CD   OE1  OE2                                  
REMARK 480     LYS A   60   CG   CD   CE   NZ                                   
REMARK 480     LYS A   88   CG   CD   CE   NZ                                   
REMARK 480     LYS A  121   CG   CD   CE   NZ                                   
REMARK 480     GLU A  131   CG   CD   OE1  OE2                                  
REMARK 480     ARG A  154   CG   CD   NE   CZ   NH1  NH2                        
REMARK 480     ARG A  222   CG   CD   NE   CZ   NH1  NH2                        
REMARK 480     GLU A  251   CG   CD   OE1  OE2                                  
REMARK 480     GLU A  306   CG   CD   OE1  OE2                                  
REMARK 480     LYS A  385   CG   CD   CE   NZ                                   
REMARK 480     GLN A  395   CD   OE1  NE2                                       
REMARK 480     LYS A  399   CG   CD   CE   NZ                                   
REMARK 480     GLU A  403   CG   CD   OE1  OE2                                  
REMARK 480     LYS A  414   CG   CD   CE   NZ                                   
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   OE1  GLU A    44     CD2  LEU A   346     2664     2.12            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    LYS A  29   CB    LYS A  29   CG      0.241                       
REMARK 500    GLU A  44   CB    GLU A  44   CG      0.119                       
REMARK 500    LYS A  88   CB    LYS A  88   CG      0.258                       
REMARK 500    GLU A 131   CB    GLU A 131   CG     -0.364                       
REMARK 500    GLU A 251   CB    GLU A 251   CG     -0.126                       
REMARK 500    GLN A 395   CG    GLN A 395   CD     -0.366                       
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    LYS A  28   CA  -  CB  -  CG  ANGL. DEV. =  32.5 DEGREES          
REMARK 500    LYS A  28   CB  -  CG  -  CD  ANGL. DEV. =  17.4 DEGREES          
REMARK 500    ALA A  62   N   -  CA  -  C   ANGL. DEV. = -17.4 DEGREES          
REMARK 500    GLU A 251   CA  -  CB  -  CG  ANGL. DEV. =  13.5 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    LYS A  29      -29.54    -32.16                                   
REMARK 500    ARG A  31       37.12    -61.63                                   
REMARK 500    GLU A  44       31.29    -83.67                                   
REMARK 500    PRO A  47      131.60    -38.01                                   
REMARK 500    ILE A  49      136.77    -38.38                                   
REMARK 500    ASN A  58      131.20   -172.56                                   
REMARK 500    LYS A  60      102.38   -174.10                                   
REMARK 500    LEU A  61     -104.93    -52.51                                   
REMARK 500    ILE A  87      155.82    -41.09                                   
REMARK 500    THR A  96      -14.49   -142.36                                   
REMARK 500    LEU A 119      173.30    -51.72                                   
REMARK 500    PRO A 123      121.86    -27.33                                   
REMARK 500    SER A 124     -118.72    -12.82                                   
REMARK 500    ASN A 125       35.18    -86.25                                   
REMARK 500    ALA A 126      175.44    -47.72                                   
REMARK 500    THR A 127       75.10   -151.58                                   
REMARK 500    GLU A 144       62.85     31.07                                   
REMARK 500    ASP A 145       19.94   -170.74                                   
REMARK 500    ARG A 155      151.33    -36.18                                   
REMARK 500    SER A 256      -39.75    -39.35                                   
REMARK 500    LYS A 283       58.99    -92.20                                   
REMARK 500    GLU A 332       72.84   -109.44                                   
REMARK 500    ASN A 381       84.13   -173.11                                   
REMARK 500    LYS A 385      -77.89    -51.07                                   
REMARK 500    ALA A 387      -74.00    -50.18                                   
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 SO4 A 601                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 602                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1KT0   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF THE LARGE FKBP-LIKE PROTEIN, FKBP51, INVOLVED IN        
REMARK 900 STEROID RECEPTOR COMPLEXES                                           
DBREF  1KT1 A    1   457  UNP    Q9XSH5   FKBP5_SAIBB      1    457             
SEQRES   1 A  457  MET THR THR ASP GLU GLY ALA LYS ASN SER ARG GLY ASN          
SEQRES   2 A  457  PRO ALA ALA THR VAL ALA GLU GLN GLY GLU ASP VAL THR          
SEQRES   3 A  457  SER LYS LYS ASP ARG GLY VAL LEU LYS ILE VAL LYS ARG          
SEQRES   4 A  457  VAL GLY HIS GLY GLU GLU THR PRO MET ILE GLY ASP ARG          
SEQRES   5 A  457  VAL TYR VAL HIS TYR ASN GLY LYS LEU ALA ASN GLY LYS          
SEQRES   6 A  457  LYS PHE ASP SER SER HIS ASP ARG ASN GLU PRO PHE VAL          
SEQRES   7 A  457  PHE SER ILE GLY LYS GLY GLN VAL ILE LYS ALA TRP ASP          
SEQRES   8 A  457  ILE GLY VAL ALA THR MET LYS LYS GLY GLU ILE CYS HIS          
SEQRES   9 A  457  LEU LEU CYS LYS PRO GLU TYR ALA TYR GLY ALA THR GLY          
SEQRES  10 A  457  SER LEU PRO LYS ILE PRO SER ASN ALA THR LEU PHE PHE          
SEQRES  11 A  457  GLU VAL GLU LEU LEU ASP PHE LYS GLY GLU ASP LEU LEU          
SEQRES  12 A  457  GLU ASP GLY GLY ILE ILE ARG ARG THR LYS ARG ARG GLY          
SEQRES  13 A  457  GLU GLY TYR SER ASN PRO ASN GLU GLY ALA ARG VAL GLN          
SEQRES  14 A  457  ILE HIS LEU GLU GLY ARG CYS GLY GLY ARG VAL PHE ASP          
SEQRES  15 A  457  CYS ARG ASP VAL ALA PHE THR VAL GLY GLU GLY GLU ASP          
SEQRES  16 A  457  HIS ASP ILE PRO ILE GLY ILE ASP LYS ALA LEU GLU LYS          
SEQRES  17 A  457  MET GLN ARG GLU GLU GLN CYS ILE LEU HIS LEU GLY PRO          
SEQRES  18 A  457  ARG TYR GLY PHE GLY GLU ALA GLY LYS PRO LYS PHE GLY          
SEQRES  19 A  457  ILE GLU PRO ASN ALA GLU LEU ILE TYR GLU VAL THR LEU          
SEQRES  20 A  457  LYS SER PHE GLU LYS ALA LYS GLU SER TRP GLU MET ASP          
SEQRES  21 A  457  THR LYS GLU LYS LEU GLU GLN ALA ALA ILE VAL LYS GLU          
SEQRES  22 A  457  LYS GLY THR VAL TYR PHE LYS GLY GLY LYS TYR VAL GLN          
SEQRES  23 A  457  ALA VAL ILE GLN TYR GLY LYS ILE VAL SER TRP LEU GLU          
SEQRES  24 A  457  MET GLU TYR GLY LEU SER GLU LYS GLU SER LYS ALA SER          
SEQRES  25 A  457  GLU SER PHE LEU LEU ALA ALA PHE LEU ASN LEU ALA MET          
SEQRES  26 A  457  CYS TYR LEU LYS LEU ARG GLU TYR THR LYS ALA VAL GLU          
SEQRES  27 A  457  CYS CYS ASP LYS ALA LEU GLY LEU ASP SER ALA ASN GLU          
SEQRES  28 A  457  LYS GLY LEU TYR ARG ARG GLY GLU ALA GLN LEU LEU MET          
SEQRES  29 A  457  ASN GLU PHE GLU SER ALA LYS GLY ASP PHE GLU LYS VAL          
SEQRES  30 A  457  LEU GLU VAL ASN PRO GLN ASN LYS ALA ALA ARG LEU GLN          
SEQRES  31 A  457  ILE PHE MET CYS GLN LYS LYS ALA LYS GLU HIS ASN GLU          
SEQRES  32 A  457  ARG ASP ARG ARG THR TYR ALA ASN MET PHE LYS LYS PHE          
SEQRES  33 A  457  ALA GLU GLN ASP ALA LYS GLU GLU ALA ASN LYS ALA MET          
SEQRES  34 A  457  SER LYS LYS THR SER GLU GLY VAL THR ASN GLU LYS LEU          
SEQRES  35 A  457  THR ALA SER HIS ALA VAL GLU GLU GLU LYS PRO GLU GLY          
SEQRES  36 A  457  HIS VAL                                                      
HET    SO4  A 601       5                                                       
HET    SO4  A 602       5                                                       
HETNAM     SO4 SULFATE ION                                                      
FORMUL   2  SO4    2(O4 S 2-)                                                   
FORMUL   4  HOH   *31(H2 O)                                                     
HELIX    1   1 ILE A   87  GLY A   93  1                                   7    
HELIX    2   2 GLU A  192  ASP A  197  5                                   6    
HELIX    3   3 PRO A  199  GLU A  207  1                                   9    
HELIX    4   4 PRO A  221  GLY A  224  5                                   4    
HELIX    5   5 GLU A  255  MET A  259  5                                   5    
HELIX    6   6 ASP A  260  GLY A  281  1                                  22    
HELIX    7   7 LYS A  283  GLU A  299  1                                  17    
HELIX    8   8 SER A  305  LEU A  330  1                                  26    
HELIX    9   9 GLU A  332  ASP A  347  1                                  16    
HELIX   10  10 ASN A  350  MET A  364  1                                  15    
HELIX   11  11 GLU A  366  VAL A  380  1                                  15    
HELIX   12  12 ASN A  384  GLU A  418  1                                  35    
SHEET    1   A 5 LEU A  34  ILE A  36  0                                        
SHEET    2   A 5 CYS A 103  LEU A 106 -1  O  HIS A 104   N  ILE A  36           
SHEET    3   A 5 PHE A 129  LYS A 138 -1  O  PHE A 130   N  LEU A 105           
SHEET    4   A 5 ARG A  52  HIS A  56 -1  N  ARG A  52   O  LYS A 138           
SHEET    5   A 5 PHE A  77  SER A  80 -1  O  PHE A  79   N  VAL A  53           
SHEET    1   B 6 GLU A 140  ASP A 141  0                                        
SHEET    2   B 6 ILE A 148  ARG A 154 -1  O  ARG A 150   N  GLU A 140           
SHEET    3   B 6 GLN A 214  LEU A 219 -1  O  HIS A 218   N  ILE A 149           
SHEET    4   B 6 LEU A 241  GLU A 251 -1  O  TYR A 243   N  LEU A 217           
SHEET    5   B 6 ARG A 167  CYS A 176 -1  N  ARG A 175   O  ILE A 242           
SHEET    6   B 6 ARG A 179  THR A 189 -1  O  PHE A 181   N  GLY A 174           
CISPEP   1 LEU A  119    PRO A  120          0         1.30                     
SITE     1 AC1  3 LYS A 230  PRO A 231  LYS A 232                               
SITE     1 AC2  3 ARG A 184  VAL A 186  HIS A 196                               
CRYST1   91.035   91.035  132.648  90.00  90.00 120.00 P 32 2 1      6          
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      0.010985  0.006342  0.000000        0.00000                         
SCALE2      0.000000  0.012684  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007539        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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