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Database: PDB
Entry: 3FSF
LinkDB: 3FSF
Original site: 3FSF 
HEADER    SIGNALING PROTEIN, TRANSFERASE          09-JAN-09   3FSF              
TITLE     P38 KINASE CRYSTAL STRUCTURE IN COMPLEX WITH 3-(2,6-                  
TITLE    2 DICHLORO-PHENYL)-7-[4-(2-DIETHYLAMINO-ETHOXY)-PHENYLAMINO]-          
TITLE    3 1-METHYL-3,4-DIHYDRO-1H-PYRIMIDO[4,5-D]PYRIMIDIN-2-ONE               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MITOGEN-ACTIVATED PROTEIN KINASE 14;                       
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: MITOGEN-ACTIVATED PROTEIN KINASE P38 ALPHA, MAP             
COMPND   5 KINASE P38 ALPHA, CYTOKINE SUPPRESSIVE ANTI-INFLAMMATORY             
COMPND   6 DRUG-BINDING PROTEIN, CSAID-BINDING PROTEIN, CSBP, MAX-              
COMPND   7 INTERACTING PROTEIN 2, MAP KINASE MXI2, SAPK2A;                      
COMPND   8 EC: 2.7.11.24;                                                       
COMPND   9 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: CSBP, CSBP1, CSBP2, CSPB1, MAPK14, MXI2;                       
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    P38; MAP KINASE; SERINE/THREONINE KINASE, ALTERNATIVE                 
KEYWDS   2 SPLICING, ATP-BINDING, CYTOPLASM, KINASE, NUCLEOTIDE-                
KEYWDS   3 BINDING, NUCLEUS, PHOSPHOPROTEIN, POLYMORPHISM,                      
KEYWDS   4 SERINE/THREONINE-PROTEIN KINASE, TRANSFERASE, SIGNALING              
KEYWDS   5 PROTEIN                                                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.KUGLSTATTER,J.BERTRAND,B.LOVEJOY                                    
REVDAT   1   22-DEC-09 3FSF    0                                                
JRNL        AUTH   M.SOTH,A.KUGLSTATTER,D.GOLDSTEIN                             
JRNL        TITL   THE DISCOVERY OF PAMAPIMOD AND R1487 AS ORALLY               
JRNL        TITL 2 BIOAVAILABLE AND HIGHLY SELECTIVE INHIBITORS OF P38          
JRNL        TITL 3 MAP KINASE                                                   
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.10 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNX 2000                                             
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  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.10                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 9.96                           
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : 572368.210                     
REMARK   3   DATA CUTOFF LOW          (ABS(F)) : 0.0000                         
REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 96.4                           
REMARK   3   NUMBER OF REFLECTIONS             : 27856                          
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) : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.225                           
REMARK   3   FREE R VALUE                     : 0.259                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 9.900                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2763                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : 0.005                           
REMARK   3                                                                      
REMARK   3  FIT/AGREEMENT OF MODEL WITH ALL DATA.                               
REMARK   3   R VALUE     (WORKING + TEST SET, NO CUTOFF) : NULL                 
REMARK   3   R VALUE            (WORKING SET, NO CUTOFF) : NULL                 
REMARK   3   FREE R VALUE                    (NO CUTOFF) : NULL                 
REMARK   3   FREE R VALUE TEST SET SIZE   (%, NO CUTOFF) : NULL                 
REMARK   3   FREE R VALUE TEST SET COUNT     (NO CUTOFF) : NULL                 
REMARK   3   ESTIMATED ERROR OF FREE R VALUE (NO CUTOFF) : NULL                 
REMARK   3   TOTAL NUMBER OF REFLECTIONS     (NO CUTOFF) : NULL                 
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) : 2.10                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.23                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 85.60                        
REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : 3707                         
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2540                       
REMARK   3   BIN FREE R VALUE                    : 0.3160                       
REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : 9.50                         
REMARK   3   BIN FREE R VALUE TEST SET COUNT     : 389                          
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : 0.016                        
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2751                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 34                                      
REMARK   3   SOLVENT ATOMS            : 156                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 22.00                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 33.10                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -5.34000                                             
REMARK   3    B22 (A**2) : -1.21000                                             
REMARK   3    B33 (A**2) : 6.55000                                              
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) : 0.26                            
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) : 0.32                            
REMARK   3   ESD FROM C-V SIGMAA          (A) : 0.25                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
REMARK   3   BOND LENGTHS                 (A) : 0.012                           
REMARK   3   BOND ANGLES            (DEGREES) : 1.40                            
REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 22.40                           
REMARK   3   IMPROPER ANGLES        (DEGREES) : 0.87                            
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) : 0.900 ; 1.500                
REMARK   3   MAIN-CHAIN ANGLE             (A**2) : 1.560 ; 2.000                
REMARK   3   SIDE-CHAIN BOND              (A**2) : 1.150 ; 2.000                
REMARK   3   SIDE-CHAIN ANGLE             (A**2) : 1.800 ; 2.500                
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : FLAT MODEL                                           
REMARK   3   KSOL        : 0.47                                                 
REMARK   3   BSOL        : 68.37                                                
REMARK   3                                                                      
REMARK   3  NCS MODEL : NULL                                                    
REMARK   3                                                                      
REMARK   3  PARAMETER FILE  1  : PROTEIN_REP.PARAM                              
REMARK   3  PARAMETER FILE  2  : WATER_REP.PARAM                                
REMARK   3  PARAMETER FILE  3  : RO8.PAR                                        
REMARK   3  TOPOLOGY FILE  1   : PROTEIN.TOP                                    
REMARK   3  TOPOLOGY FILE  2   : NULL                                           
REMARK   3  TOPOLOGY FILE  3   : NULL                                           
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 3FSF COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-JAN-09.                  
REMARK 100 THE RCSB ID CODE IS RCSB050984.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.6                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ALS                                
REMARK 200  BEAMLINE                       : 5.0.1                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : NULL                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 210                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : DENZO                              
REMARK 200  DATA SCALING SOFTWARE          : SCALEPACK                          
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 28190                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.100                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 10.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 97.5                               
REMARK 200  DATA REDUNDANCY                : 4.800                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.08900                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.10                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.17                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 85.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.40                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.21000                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 7.400                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: CNS                                                   
REMARK 200 STARTING MODEL: PDB ENTRY 1P38                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 56.61                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.83                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 50 MM HEPES PH 7.6, 50 MM CACL2,         
REMARK 280  17% PEG 3350, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 290K       
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
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       22.60100            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       62.07900            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       43.20100            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       62.07900            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       22.60100            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       43.20100            
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 300 REMARK: THE ASYMMETRIC UNIT OF THE CRYSTAL STRUCTURE CONTAINS        
REMARK 300 ONE BIOLOGICAL UNIT.                                                 
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
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   -11                                                      
REMARK 465     ARG A   -10                                                      
REMARK 465     GLY A    -9                                                      
REMARK 465     SER A    -8                                                      
REMARK 465     HIS A    -7                                                      
REMARK 465     HIS A    -6                                                      
REMARK 465     HIS A    -5                                                      
REMARK 465     HIS A    -4                                                      
REMARK 465     HIS A    -3                                                      
REMARK 465     HIS A    -2                                                      
REMARK 465     GLY A    -1                                                      
REMARK 465     SER A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     SER A     2                                                      
REMARK 465     GLN A     3                                                      
REMARK 465     GLU A     4                                                      
REMARK 465     SER A    32                                                      
REMARK 465     GLY A    33                                                      
REMARK 465     ALA A    34                                                      
REMARK 465     TYR A    35                                                      
REMARK 465     GLY A    36                                                      
REMARK 465     LEU A   171                                                      
REMARK 465     ALA A   172                                                      
REMARK 465     ARG A   173                                                      
REMARK 465     LEU A   353                                                      
REMARK 465     ASP A   354                                                      
REMARK 465     GLN A   355                                                      
REMARK 465     GLU A   356                                                      
REMARK 465     GLU A   357                                                      
REMARK 465     MET A   358                                                      
REMARK 465     GLU A   359                                                      
REMARK 465     SER A   360                                                      
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     ASP A 176    OD1                                                 
REMARK 475                                                                      
REMARK 475 ZERO OCCUPANCY RESIDUES                                              
REMARK 475 THE FOLLOWING RESIDUES WERE MODELED WITH ZERO OCCUPANCY.             
REMARK 475 THE LOCATION AND PROPERTIES OF THESE RESIDUES MAY NOT                
REMARK 475 BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;                      
REMARK 475 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE)          
REMARK 475   M RES C SSEQI                                                      
REMARK 475     HIS A  174                                                       
REMARK 475     THR A  175                                                       
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     ARG A   10   NE    CZ    NH1   NH2                               
REMARK 480     ARG A   57   CB    CG    CD    NE    CZ    NH1   NH2             
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    ASN A  14       58.20     70.39                                   
REMARK 500    ASN A 100      -24.51   -141.77                                   
REMARK 500    ARG A 149       -9.67     75.06                                   
REMARK 500    ASP A 150       35.30   -143.35                                   
REMARK 500    ASN A 159     -165.20    -77.82                                   
REMARK 500    ASP A 161        0.29    -63.44                                   
REMARK 500    ASP A 168       72.67     39.65                                   
REMARK 500    MET A 198     -178.84   -174.64                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 615                                                                      
REMARK 615 ZERO OCCUPANCY ATOM                                                  
REMARK 615 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
REMARK 615 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
REMARK 615 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
REMARK 615 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
REMARK 615   M RES C SSEQI                                                      
REMARK 615     FSS A  450                                                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FSS A 450                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3FLN   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3FLS   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3FLW   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3FLY   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3FLZ   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3FMH   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3FMJ   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3FMK   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3FML   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3FMM   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3FMN   RELATED DB: PDB                                   
DBREF  3FSF A    1   360  UNP    Q16539   MK14_HUMAN       1    360             
SEQADV 3FSF MET A  -11  UNP  Q16539              EXPRESSION TAG                 
SEQADV 3FSF ARG A  -10  UNP  Q16539              EXPRESSION TAG                 
SEQADV 3FSF GLY A   -9  UNP  Q16539              EXPRESSION TAG                 
SEQADV 3FSF SER A   -8  UNP  Q16539              EXPRESSION TAG                 
SEQADV 3FSF HIS A   -7  UNP  Q16539              EXPRESSION TAG                 
SEQADV 3FSF HIS A   -6  UNP  Q16539              EXPRESSION TAG                 
SEQADV 3FSF HIS A   -5  UNP  Q16539              EXPRESSION TAG                 
SEQADV 3FSF HIS A   -4  UNP  Q16539              EXPRESSION TAG                 
SEQADV 3FSF HIS A   -3  UNP  Q16539              EXPRESSION TAG                 
SEQADV 3FSF HIS A   -2  UNP  Q16539              EXPRESSION TAG                 
SEQADV 3FSF GLY A   -1  UNP  Q16539              EXPRESSION TAG                 
SEQADV 3FSF SER A    0  UNP  Q16539              EXPRESSION TAG                 
SEQRES   1 A  372  MET ARG GLY SER HIS HIS HIS HIS HIS HIS GLY SER MET          
SEQRES   2 A  372  SER GLN GLU ARG PRO THR PHE TYR ARG GLN GLU LEU ASN          
SEQRES   3 A  372  LYS THR ILE TRP GLU VAL PRO GLU ARG TYR GLN ASN LEU          
SEQRES   4 A  372  SER PRO VAL GLY SER GLY ALA TYR GLY SER VAL CYS ALA          
SEQRES   5 A  372  ALA PHE ASP THR LYS THR GLY LEU ARG VAL ALA VAL LYS          
SEQRES   6 A  372  LYS LEU SER ARG PRO PHE GLN SER ILE ILE HIS ALA LYS          
SEQRES   7 A  372  ARG THR TYR ARG GLU LEU ARG LEU LEU LYS HIS MET LYS          
SEQRES   8 A  372  HIS GLU ASN VAL ILE GLY LEU LEU ASP VAL PHE THR PRO          
SEQRES   9 A  372  ALA ARG SER LEU GLU GLU PHE ASN ASP VAL TYR LEU VAL          
SEQRES  10 A  372  THR HIS LEU MET GLY ALA ASP LEU ASN ASN ILE VAL LYS          
SEQRES  11 A  372  CYS GLN LYS LEU THR ASP ASP HIS VAL GLN PHE LEU ILE          
SEQRES  12 A  372  TYR GLN ILE LEU ARG GLY LEU LYS TYR ILE HIS SER ALA          
SEQRES  13 A  372  ASP ILE ILE HIS ARG ASP LEU LYS PRO SER ASN LEU ALA          
SEQRES  14 A  372  VAL ASN GLU ASP CYS GLU LEU LYS ILE LEU ASP PHE GLY          
SEQRES  15 A  372  LEU ALA ARG HIS THR ASP ASP GLU MET THR GLY TYR VAL          
SEQRES  16 A  372  ALA THR ARG TRP TYR ARG ALA PRO GLU ILE MET LEU ASN          
SEQRES  17 A  372  TRP MET HIS TYR ASN GLN THR VAL ASP ILE TRP SER VAL          
SEQRES  18 A  372  GLY CYS ILE MET ALA GLU LEU LEU THR GLY ARG THR LEU          
SEQRES  19 A  372  PHE PRO GLY THR ASP HIS ILE ASP GLN LEU LYS LEU ILE          
SEQRES  20 A  372  LEU ARG LEU VAL GLY THR PRO GLY ALA GLU LEU LEU LYS          
SEQRES  21 A  372  LYS ILE SER SER GLU SER ALA ARG ASN TYR ILE GLN SER          
SEQRES  22 A  372  LEU THR GLN MET PRO LYS MET ASN PHE ALA ASN VAL PHE          
SEQRES  23 A  372  ILE GLY ALA ASN PRO LEU ALA VAL ASP LEU LEU GLU LYS          
SEQRES  24 A  372  MET LEU VAL LEU ASP SER ASP LYS ARG ILE THR ALA ALA          
SEQRES  25 A  372  GLN ALA LEU ALA HIS ALA TYR PHE ALA GLN TYR HIS ASP          
SEQRES  26 A  372  PRO ASP ASP GLU PRO VAL ALA ASP PRO TYR ASP GLN SER          
SEQRES  27 A  372  PHE GLU SER ARG ASP LEU LEU ILE ASP GLU TRP LYS SER          
SEQRES  28 A  372  LEU THR TYR ASP GLU VAL ILE SER PHE VAL PRO PRO PRO          
SEQRES  29 A  372  LEU ASP GLN GLU GLU MET GLU SER                              
HET    FSS  A 450      34                                                       
HETNAM     FSS 3-(2,6-DICHLOROPHENYL)-7-({4-[(DIETHYLAMINO)                     
HETNAM   2 FSS  METHOXY]PHENYL}AMINO)-1-METHYL-3,4-DIHYDROPYRIMIDO[4,           
HETNAM   3 FSS  5-D]PYRIMIDIN-2(1H)-ONE                                         
FORMUL   2  FSS    C24 H26 CL2 N6 O2                                            
FORMUL   3  HOH   *156(H2 O)                                                    
HELIX    1   1 SER A   61  MET A   78  1                                  18    
HELIX    2   2 ASP A  112  LYS A  118  1                                   7    
HELIX    3   3 THR A  123  ALA A  144  1                                  22    
HELIX    4   4 LYS A  152  SER A  154  5                                   3    
HELIX    5   6 ALA A  190  LEU A  195  1                                   6    
HELIX    6   7 GLN A  202  GLY A  219  1                                  18    
HELIX    7   8 ASP A  227  GLY A  240  1                                  14    
HELIX    8   9 GLY A  243  ILE A  250  1                                   8    
HELIX    9  10 SER A  252  LEU A  262  1                                  11    
HELIX   10  11 ASN A  269  VAL A  273  5                                   5    
HELIX   11  12 ASN A  278  LEU A  289  1                                  12    
HELIX   12  13 THR A  298  ALA A  304  1                                   7    
HELIX   13  14 HIS A  305  ALA A  309  5                                   5    
HELIX   14  15 GLN A  325  ARG A  330  5                                   6    
HELIX   15  16 LEU A  333  SER A  347  1                                  15    
SHEET    1   A 2 PHE A   8  GLU A  12  0                                        
SHEET    2   A 2 ILE A  17  PRO A  21 -1  O  TRP A  18   N  GLN A  11           
SHEET    1   B 5 TYR A  24  PRO A  29  0                                        
SHEET    2   B 5 VAL A  38  ASP A  43 -1  O  ALA A  40   N  SER A  28           
SHEET    3   B 5 ARG A  49  LYS A  54 -1  O  VAL A  52   N  CYS A  39           
SHEET    4   B 5 TYR A 103  HIS A 107 -1  O  LEU A 104   N  LYS A  53           
SHEET    5   B 5 ASP A  88  PHE A  90 -1  N  ASP A  88   O  VAL A 105           
SHEET    1   C 2 LEU A 156  VAL A 158  0                                        
SHEET    2   C 2 LEU A 164  ILE A 166 -1  O  LYS A 165   N  ALA A 157           
SITE     1 AC1 13 VAL A  30  VAL A  38  ALA A  51  LYS A  53                    
SITE     2 AC1 13 GLU A  71  LEU A  75  ILE A  84  THR A 106                    
SITE     3 AC1 13 HIS A 107  LEU A 108  MET A 109  GLY A 110                    
SITE     4 AC1 13 ASP A 168                                                     
CRYST1   45.202   86.402  124.158  90.00  90.00  90.00 P 21 21 21    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      0.022123  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.011574  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.008054        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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