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Database: PDB
Entry: 1XJD
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Original site: 1XJD 
HEADER    TRANSFERASE                             23-SEP-04   1XJD              
TITLE     CRYSTAL STRUCTURE OF PKC-THETA COMPLEXED WITH STAUROSPORINE           
TITLE    2 AT 2A RESOLUTION                                                     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROTEIN KINASE C, THETA TYPE;                              
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: RESIDUES 362-706: INCLUDES PROTEIN KINASE DOMAIN           
COMPND   5 (RESIDUES 380-634);                                                  
COMPND   6 SYNONYM: PKC-THETA, NPKC-THETA;                                      
COMPND   7 EC: 2.7.1.-;                                                         
COMPND   8 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: PKC;                                                           
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21DE3;                                   
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET16B;                                   
SOURCE  11 OTHER_DETAILS: THE SEQUENCE OF THIS PEPTIDE CAN BE FOUND             
SOURCE  12 NATURALLY IN HOMO SAPIENS (HUMAN).                                   
KEYWDS    KINASE, PKC-THETA, ATP, AMP,, TRANSFERASE                             
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    Z.B.XU                                                                
REVDAT   3   24-FEB-09 1XJD    1       VERSN                                    
REVDAT   2   17-MAY-05 1XJD    1       JRNL                                     
REVDAT   1   19-OCT-04 1XJD    0                                                
JRNL        AUTH   Z.B.XU,D.CHAUDHARY,S.OLLAND,S.WOLFROM,R.CZERWINSKI,          
JRNL        AUTH 2 K.MALAKIAN,L.LIN,M.L.STAHL,D.JOSEPH-MCCARTHY,                
JRNL        AUTH 3 C.BENANDER,L.FITZ,R.GRECO,W.S.SOMERS,L.MOSYAK                
JRNL        TITL   CATALYTIC DOMAIN CRYSTAL STRUCTURE OF PROTEIN                
JRNL        TITL 2 KINASE C-THETA (PKCTHETA)                                    
JRNL        REF    J.BIOL.CHEM.                  V. 279 50401 2004              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   15364937                                                     
JRNL        DOI    10.1074/JBC.M409216200                                       
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.00 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS 1.1                                              
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 : NULL                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 19.93                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 2.000                          
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 144989.100                     
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 83.2                           
REMARK   3   NUMBER OF REFLECTIONS             : 20257                          
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) : 0.201                           
REMARK   3   FREE R VALUE                     : 0.216                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 818                             
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.008                           
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) : 2.00                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.13                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 50.00                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 2008                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2390                       
REMARK   3   BIN FREE R VALUE                    : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
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            : 2352                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 35                                      
REMARK   3   SOLVENT ATOMS            : 115                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 10.90                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 29.00                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -4.51000                                             
REMARK   3    B22 (A**2) : 4.82000                                              
REMARK   3    B33 (A**2) : -0.31000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : -3.43000                                             
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT        (A) : 0.22                            
REMARK   3   ESD FROM SIGMAA              (A) : 0.19                            
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) : 0.26                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.24                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.008                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.40                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 22.20                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.80                            
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) : 1.100 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 1.810 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 1.800 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 2.710 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.43                                                 
REMARK   3   BSOL        : 60.86                                                
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  : STU.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   : STU.TOP                                        
REMARK   3  TOPOLOGY FILE  5   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1XJD COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-OCT-04.                  
REMARK 100 THE RCSB ID CODE IS RCSB030420.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 17-AUG-03                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 5.0.2                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.0                                
REMARK 200  MONOCHROMATOR                  : YES                                
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 4                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-2000                           
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 23134                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.000                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 1.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : NULL                               
REMARK 200  DATA REDUNDANCY                : 3.330                              
REMARK 200  R MERGE                    (I) : 0.05800                            
REMARK 200  R SYM                      (I) : 0.04100                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 19.3000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.00                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.07                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 63.6                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.11                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.27600                            
REMARK 200  R SYM FOR SHELL            (I) : 0.23600                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.500                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: AMORE                                                 
REMARK 200 STARTING MODEL: PDB ENTRY 1STC                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 44.00                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.19                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 2M AMMONIUM SULFATE, 40MM DTT, 0.1M      
REMARK 280  BIS-TRIS, PH 5.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE        
REMARK 280  291K                                                                
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
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+1/2,Y+1/2,Z                                           
REMARK 290       4555   -X+1/2,Y+1/2,-Z                                         
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       69.78300            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       21.20000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       69.78300            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       21.20000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
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     PRO A   362                                                      
REMARK 465     GLU A   363                                                      
REMARK 465     LEU A   364                                                      
REMARK 465     ASN A   365                                                      
REMARK 465     LYS A   366                                                      
REMARK 465     GLU A   367                                                      
REMARK 465     ARG A   368                                                      
REMARK 465     PRO A   369                                                      
REMARK 465     SER A   370                                                      
REMARK 465     LEU A   371                                                      
REMARK 465     GLN A   372                                                      
REMARK 465     ILE A   373                                                      
REMARK 465     LYS A   374                                                      
REMARK 465     LEU A   375                                                      
REMARK 465     LYS A   376                                                      
REMARK 465     PRO A   650                                                      
REMARK 465     PHE A   651                                                      
REMARK 465     ARG A   652                                                      
REMARK 465     PRO A   653                                                      
REMARK 465     LYS A   654                                                      
REMARK 465     VAL A   655                                                      
REMARK 465     LYS A   656                                                      
REMARK 465     SER A   657                                                      
REMARK 465     PRO A   658                                                      
REMARK 465     PHE A   659                                                      
REMARK 465     ASP A   660                                                      
REMARK 465     CYS A   661                                                      
REMARK 465     SER A   662                                                      
REMARK 465     ASN A   663                                                      
REMARK 465     PHE A   664                                                      
REMARK 465     ASP A   665                                                      
REMARK 465     LYS A   666                                                      
REMARK 465     GLU A   667                                                      
REMARK 465     PHE A   668                                                      
REMARK 465     LEU A   669                                                      
REMARK 465     ASN A   670                                                      
REMARK 465     GLU A   671                                                      
REMARK 465     LYS A   672                                                      
REMARK 465     PRO A   673                                                      
REMARK 465     ARG A   674                                                      
REMARK 465     LEU A   675                                                      
REMARK 465     SER A   676                                                      
REMARK 465     PHE A   677                                                      
REMARK 465     ALA A   678                                                      
REMARK 465     ASP A   679                                                      
REMARK 465     ARG A   680                                                      
REMARK 465     ALA A   681                                                      
REMARK 465     LEU A   682                                                      
REMARK 465     ILE A   683                                                      
REMARK 465     ASN A   684                                                      
REMARK 465     SER A   685                                                      
REMARK 465     MET A   686                                                      
REMARK 465     ASP A   687                                                      
REMARK 465     MET A   697                                                      
REMARK 465     ASN A   698                                                      
REMARK 465     PRO A   699                                                      
REMARK 465     GLY A   700                                                      
REMARK 465     MET A   701                                                      
REMARK 465     GLU A   702                                                      
REMARK 465     ARG A   703                                                      
REMARK 465     LEU A   704                                                      
REMARK 465     ILE A   705                                                      
REMARK 465     SER A   706                                                      
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   O    HOH A   114     O    HOH A   114     2656     1.77            
REMARK 500   OD1  ASP A   477     OD1  ASP A   477     2656     2.18            
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    SER A 390      -67.64    -21.53                                   
REMARK 500    ASP A 420       47.21     33.78                                   
REMARK 500    GLU A 452      -11.42   -144.75                                   
REMARK 500    HIS A 474      -43.59     77.46                                   
REMARK 500    ARG A 503       -1.72     64.56                                   
REMARK 500    ASP A 522       95.13     69.28                                   
REMARK 500    ASN A 557     -152.01   -131.44                                   
REMARK 500    MET A 690      -43.83    -25.26                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A  22        DISTANCE =  5.22 ANGSTROMS                       
REMARK 525    HOH A 111        DISTANCE =  6.29 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE STU A 200                 
DBREF  1XJD A  362   706  UNP    Q04759   KPCT_HUMAN     362    706             
SEQADV 1XJD TPO A  538  UNP  Q04759    THR   538 MODIFIED RESIDUE               
SEQADV 1XJD SEP A  695  UNP  Q04759    SER   695 MODIFIED RESIDUE               
SEQRES   1 A  345  PRO GLU LEU ASN LYS GLU ARG PRO SER LEU GLN ILE LYS          
SEQRES   2 A  345  LEU LYS ILE GLU ASP PHE ILE LEU HIS LYS MET LEU GLY          
SEQRES   3 A  345  LYS GLY SER PHE GLY LYS VAL PHE LEU ALA GLU PHE LYS          
SEQRES   4 A  345  LYS THR ASN GLN PHE PHE ALA ILE LYS ALA LEU LYS LYS          
SEQRES   5 A  345  ASP VAL VAL LEU MET ASP ASP ASP VAL GLU CYS THR MET          
SEQRES   6 A  345  VAL GLU LYS ARG VAL LEU SER LEU ALA TRP GLU HIS PRO          
SEQRES   7 A  345  PHE LEU THR HIS MET PHE CYS THR PHE GLN THR LYS GLU          
SEQRES   8 A  345  ASN LEU PHE PHE VAL MET GLU TYR LEU ASN GLY GLY ASP          
SEQRES   9 A  345  LEU MET TYR HIS ILE GLN SER CYS HIS LYS PHE ASP LEU          
SEQRES  10 A  345  SER ARG ALA THR PHE TYR ALA ALA GLU ILE ILE LEU GLY          
SEQRES  11 A  345  LEU GLN PHE LEU HIS SER LYS GLY ILE VAL TYR ARG ASP          
SEQRES  12 A  345  LEU LYS LEU ASP ASN ILE LEU LEU ASP LYS ASP GLY HIS          
SEQRES  13 A  345  ILE LYS ILE ALA ASP PHE GLY MET CYS LYS GLU ASN MET          
SEQRES  14 A  345  LEU GLY ASP ALA LYS THR ASN TPO PHE CYS GLY THR PRO          
SEQRES  15 A  345  ASP TYR ILE ALA PRO GLU ILE LEU LEU GLY GLN LYS TYR          
SEQRES  16 A  345  ASN HIS SER VAL ASP TRP TRP SER PHE GLY VAL LEU LEU          
SEQRES  17 A  345  TYR GLU MET LEU ILE GLY GLN SER PRO PHE HIS GLY GLN          
SEQRES  18 A  345  ASP GLU GLU GLU LEU PHE HIS SER ILE ARG MET ASP ASN          
SEQRES  19 A  345  PRO PHE TYR PRO ARG TRP LEU GLU LYS GLU ALA LYS ASP          
SEQRES  20 A  345  LEU LEU VAL LYS LEU PHE VAL ARG GLU PRO GLU LYS ARG          
SEQRES  21 A  345  LEU GLY VAL ARG GLY ASP ILE ARG GLN HIS PRO LEU PHE          
SEQRES  22 A  345  ARG GLU ILE ASN TRP GLU GLU LEU GLU ARG LYS GLU ILE          
SEQRES  23 A  345  ASP PRO PRO PHE ARG PRO LYS VAL LYS SER PRO PHE ASP          
SEQRES  24 A  345  CYS SER ASN PHE ASP LYS GLU PHE LEU ASN GLU LYS PRO          
SEQRES  25 A  345  ARG LEU SER PHE ALA ASP ARG ALA LEU ILE ASN SER MET          
SEQRES  26 A  345  ASP GLN ASN MET PHE ARG ASN PHE SEP PHE MET ASN PRO          
SEQRES  27 A  345  GLY MET GLU ARG LEU ILE SER                                  
MODRES 1XJD TPO A  538  THR  PHOSPHOTHREONINE                                   
MODRES 1XJD SEP A  695  SER  PHOSPHOSERINE                                      
HET    TPO  A 538      11                                                       
HET    SEP  A 695      10                                                       
HET    STU  A 200      35                                                       
HETNAM     TPO PHOSPHOTHREONINE                                                 
HETNAM     SEP PHOSPHOSERINE                                                    
HETNAM     STU STAUROSPORINE                                                    
HETSYN     TPO PHOSPHONOTHREONINE                                               
HETSYN     SEP PHOSPHONOSERINE                                                  
FORMUL   1  TPO    C4 H10 N O6 P                                                
FORMUL   1  SEP    C3 H8 N O6 P                                                 
FORMUL   2  STU    C28 H26 N4 O3                                                
FORMUL   3  HOH   *115(H2 O)                                                    
HELIX    1   1 LYS A  413  ASP A  419  1                                   7    
HELIX    2   2 ASP A  421  TRP A  436  1                                  16    
HELIX    3   3 ASP A  465  HIS A  474  1                                  10    
HELIX    4   4 ASP A  477  LYS A  498  1                                  22    
HELIX    5   5 LYS A  506  ASP A  508  5                                   3    
HELIX    6   6 THR A  542  ILE A  546  5                                   5    
HELIX    7   7 ALA A  547  LEU A  552  1                                   6    
HELIX    8   8 HIS A  558  GLY A  575  1                                  18    
HELIX    9   9 ASP A  583  ASP A  594  1                                  12    
HELIX   10  10 GLU A  603  PHE A  614  1                                  12    
HELIX   11  11 GLU A  617  ARG A  621  5                                   5    
HELIX   12  12 ASP A  627  ARG A  635  5                                   9    
HELIX   13  13 ASN A  638  ARG A  644  1                                   7    
SHEET    1   A 5 PHE A 380  LYS A 388  0                                        
SHEET    2   A 5 LYS A 393  PHE A 399 -1  O  VAL A 394   N  GLY A 387           
SHEET    3   A 5 PHE A 405  LYS A 412 -1  O  ALA A 410   N  LYS A 393           
SHEET    4   A 5 ASN A 453  GLU A 459 -1  O  LEU A 454   N  LEU A 411           
SHEET    5   A 5 MET A 444  GLN A 449 -1  N  PHE A 445   O  VAL A 457           
SHEET    1   B 2 ILE A 510  LEU A 512  0                                        
SHEET    2   B 2 ILE A 518  ILE A 520 -1  O  LYS A 519   N  LEU A 511           
LINK         C   ASN A 537                 N   TPO A 538     1555   1555  1.32  
LINK         C   TPO A 538                 N   PHE A 539     1555   1555  1.33  
LINK         C   PHE A 694                 N   SEP A 695     1555   1555  1.33  
LINK         C   SEP A 695                 N   PHE A 696     1555   1555  1.33  
SITE     1 AC1 17 HOH A  60  LEU A 386  GLY A 387  LYS A 388                    
SITE     2 AC1 17 GLY A 389  VAL A 394  ALA A 407  LYS A 409                    
SITE     3 AC1 17 MET A 458  GLU A 459  TYR A 460  LEU A 461                    
SITE     4 AC1 17 ASP A 465  ASP A 508  ASN A 509  LEU A 511                    
SITE     5 AC1 17 ASP A 522                                                     
CRYST1  139.566   42.400   67.678  90.00 116.24  90.00 C 1 2 1       4          
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      0.007165  0.000000  0.003532        0.00000                         
SCALE2      0.000000  0.023585  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.016473        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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