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Database: PDB
Entry: 4AAC
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HEADER    TRANSFERASE                             01-DEC-11   4AAC              
TITLE     P38ALPHA MAP KINASE BOUND TO CMPD 29                                  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MITOGEN-ACTIVATED PROTEIN KINASE 14;                       
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: MAP KINASE 14, MAPK 14, CYTOKINE SUPPRESSIVE ANTI-          
COMPND   5 INFLAMMATORY DRUG-BINDING PROTEIN, CSAID-BINDING PROTEIN, CSBP, MAP  
COMPND   6 KINASE MXI2, MAX-INTERACTING PROTEIN 2, MITOGEN-ACTIVATED PROTEIN    
COMPND   7 KINASE P38 ALPHA, MAP KINASE P38 ALPHA, STRESS-ACTIVATED PROTEIN     
COMPND   8 KINASE 2A, SAPK2A;                                                   
COMPND   9 EC: 2.7.11.24;                                                       
COMPND  10 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PT7 3.3                                   
KEYWDS    SERINE/THREONINE KINASE, TRANSFERASE                                  
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    S.GERHARDT,D.HARGREAVES                                               
REVDAT   4   06-FEB-19 4AAC    1       REMARK                                   
REVDAT   3   30-JAN-19 4AAC    1       REMARK                                   
REVDAT   2   06-JUN-12 4AAC    1       JRNL                                     
REVDAT   1   16-MAY-12 4AAC    0                                                
JRNL        AUTH   D.S.BROWN,J.G.CUMMING,P.BETHEL,J.FINLAYSON,S.GERHARDT,       
JRNL        AUTH 2 I.NASH,R.PAUPTIT,K.G.PIKE,A.REID,W.SNELSON,S.SWALLOW,        
JRNL        AUTH 3 C.THOMPSON                                                   
JRNL        TITL   THE DISCOVERY OF                                             
JRNL        TITL 2 N-CYCLOPROPYL-4-METHYL-3-[6--(4-METHYLPIPERAZIN-1-YL-4-OXOQU 
JRNL        TITL 3 INAZOLIN-3(4H)-YL]BENZAMIDE (AZD6703), A CLINICAL P38ALPHA   
JRNL        TITL 4 MAP KINASE INHIBITOR FOR THE TREATMENT OF INFLAMMATORY       
JRNL        TITL 5 DISEASES                                                     
JRNL        REF    BIOORG.MED.CHEM.LETT.         V.  22  3879 2012              
JRNL        REFN                   ISSN 0960-894X                               
JRNL        PMID   22608965                                                     
JRNL        DOI    10.1016/J.BMCL.2012.04.116                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.50 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.6.0113                                      
REMARK   3   AUTHORS     : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER,              
REMARK   3               : NICHOLLS,WINN,LONG,VAGIN                             
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.50                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 53.68                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.7                           
REMARK   3   NUMBER OF REFLECTIONS             : 12721                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.234                           
REMARK   3   R VALUE            (WORKING SET) : 0.230                           
REMARK   3   FREE R VALUE                     : 0.305                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.900                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 660                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.50                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.57                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 821                          
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 99.77                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.2750                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 48                           
REMARK   3   BIN FREE R VALUE                    : 0.4560                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2828                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 34                                      
REMARK   3   SOLVENT ATOMS            : 22                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 28.53                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.83000                                             
REMARK   3    B22 (A**2) : -0.91000                                             
REMARK   3    B33 (A**2) : 1.75000                                              
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 OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.915         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.370         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.294         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 26.159        
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.885                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.803                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  2930 ; 0.011 ; 0.020       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  3981 ; 1.459 ; 1.977       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   348 ; 6.822 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   140 ;38.366 ;24.071       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   502 ;18.203 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    19 ;18.761 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   440 ; 0.096 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2231 ; 0.007 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A     5        A   359                          
REMARK   3    ORIGIN FOR THE GROUP (A):   5.8262   3.5910  15.0926              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1697 T22:   0.0233                                     
REMARK   3      T33:   0.0079 T12:   0.0136                                     
REMARK   3      T13:   0.0334 T23:   0.0014                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.1333 L22:   1.1765                                     
REMARK   3      L33:   1.2558 L12:  -0.1914                                     
REMARK   3      L13:   0.0602 L23:  -0.2275                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0639 S12:  -0.0522 S13:   0.0735                       
REMARK   3      S21:  -0.0075 S22:  -0.0388 S23:   0.0122                       
REMARK   3      S31:  -0.0438 S32:  -0.0092 S33:  -0.0251                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS. DISORDERED REGIONS WERE NOT MODELED IN THE FINAL         
REMARK   3  STRUCTURE                                                           
REMARK   4                                                                      
REMARK   4 4AAC COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 01-DEC-11.                  
REMARK 100 THE DEPOSITION ID IS D_1290050559.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 24-NOV-04                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : ESRF                               
REMARK 200  BEAMLINE                       : ID29                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.97568                            
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC CCD                           
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 13427                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.500                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 53.680                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.8                               
REMARK 200  DATA REDUNDANCY                : 4.700                              
REMARK 200  R MERGE                    (I) : 0.20000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 7.4000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.50                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.64                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 100.0                              
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.70                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.41000                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.000                              
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: NONE                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 45.79                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.27                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 6-10% PEG-MME 5000, PH 6.5, VAPOR        
REMARK 280  DIFFUSION, HANGING DROP, TEMPERATURE 298K                           
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       32.25550            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       38.44950            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       37.53650            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       38.44950            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       32.25550            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       37.53650            
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 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     HIS A    -4                                                      
REMARK 465     HIS A    -3                                                      
REMARK 465     HIS A    -2                                                      
REMARK 465     HIS A    -1                                                      
REMARK 465     HIS A     0                                                      
REMARK 465     HIS A     1                                                      
REMARK 465     SER A     2                                                      
REMARK 465     GLN A     3                                                      
REMARK 465     GLU A     4                                                      
REMARK 465     VAL A   117                                                      
REMARK 465     LYS A   118                                                      
REMARK 465     CYS A   119                                                      
REMARK 465     GLN A   120                                                      
REMARK 465     LYS A   121                                                      
REMARK 465     SER A   360                                                      
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    TYR A  35       20.50     83.14                                   
REMARK 500    ALA A 111     -157.50   -146.65                                   
REMARK 500    ARG A 149      -14.52     76.85                                   
REMARK 500    ASP A 150       48.99   -148.11                                   
REMARK 500    ASN A 159     -172.56    -69.39                                   
REMARK 500    CYS A 162       17.18     55.14                                   
REMARK 500    ASP A 227     -176.46   -170.34                                   
REMARK 500    LEU A 262       96.87    -65.40                                   
REMARK 500    THR A 263      110.75    -14.09                                   
REMARK 500    GLN A 264      108.11    -42.88                                   
REMARK 500    PHE A 274       56.23   -105.05                                   
REMARK 500    LEU A 289       57.53    -94.41                                   
REMARK 500    ASP A 316       22.72   -140.47                                   
REMARK 500    MET A 358     -157.58    -87.31                                   
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 AAV A 1360                
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL A 1361                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 2BAJ   RELATED DB: PDB                                   
REMARK 900 P38ALPHA BOUND TO PYRAZOLOUREA                                       
REMARK 900 RELATED ID: 1WFC   RELATED DB: PDB                                   
REMARK 900 STRUCTURE OF APO, UNPHOSPHORYLATED, P38 MITOGEN ACTIVATEDPROTEIN     
REMARK 900 KINASE P38 (P38 MAP KINASE) THE MAMMALIAN HOMOLOGUEOF THE YEAST      
REMARK 900 HOG1 PROTEIN                                                         
REMARK 900 RELATED ID: 3ZSI   RELATED DB: PDB                                   
REMARK 900 X-RAY STRUCTURE OF P38ALPHA BOUND TO VX-745                          
REMARK 900 RELATED ID: 1W7H   RELATED DB: PDB                                   
REMARK 900 P38 KINASE CRYSTAL STRUCTURE IN COMPLEX WITH SMALL MOLECULE          
REMARK 900 INHIBITOR                                                            
REMARK 900 RELATED ID: 1WBO   RELATED DB: PDB                                   
REMARK 900 FRAGMENT BASED P38 INHIBITORS                                        
REMARK 900 RELATED ID: 1KV2   RELATED DB: PDB                                   
REMARK 900 HUMAN P38 MAP KINASE IN COMPLEX WITH BIRB 796                        
REMARK 900 RELATED ID: 1BMK   RELATED DB: PDB                                   
REMARK 900 THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB218655                 
REMARK 900 RELATED ID: 1YQJ   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF P38 ALPHA IN COMPLEX WITH A                     
REMARK 900 SELECTIVEPYRIDAZINE INHIBITOR                                        
REMARK 900 RELATED ID: 1BL7   RELATED DB: PDB                                   
REMARK 900 THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB220025                 
REMARK 900 RELATED ID: 1ZYJ   RELATED DB: PDB                                   
REMARK 900 HUMAN P38 MAP KINASE IN COMPLEX WITH INHIBITOR 1A                    
REMARK 900 RELATED ID: 1A9U   RELATED DB: PDB                                   
REMARK 900 THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB203580                 
REMARK 900 RELATED ID: 1WBT   RELATED DB: PDB                                   
REMARK 900 IDENTIFICATION OF NOVEL P38 ALPHA MAP KINASE INHIBITORS USING        
REMARK 900 FRAGMENT-BASED LEAD GENERATION.                                      
REMARK 900 RELATED ID: 2I0H   RELATED DB: PDB                                   
REMARK 900 THE STRUCTURE OF P38ALPHA IN COMPLEX WITH ANARYLPYRIDAZINONE         
REMARK 900 RELATED ID: 3ZS5   RELATED DB: PDB                                   
REMARK 900 STRUCTURAL BASIS FOR KINASE SELECTIVITY OF THREE CLINICAL P38ALPHA   
REMARK 900 INHIBITORS                                                           
REMARK 900 RELATED ID: 2YIW   RELATED DB: PDB                                   
REMARK 900 TRIAZOLOPYRIDINE INHIBITORS OF P38 KINASE                            
REMARK 900 RELATED ID: 2BAQ   RELATED DB: PDB                                   
REMARK 900 P38ALPHA BOUND TO RO3201195                                          
REMARK 900 RELATED ID: 1WBV   RELATED DB: PDB                                   
REMARK 900 IDENTIFICATION OF NOVEL P38 ALPHA MAP KINASE INHIBITORS USING        
REMARK 900 FRAGMENT-BASED LEAD GENERATION.                                      
REMARK 900 RELATED ID: 1ZZ2   RELATED DB: PDB                                   
REMARK 900 TWO CLASSES OF P38ALPHA MAP KINASE INHIBITORS HAVING ACOMMON         
REMARK 900 DIPHENYLETHER CORE BUT EXHIBITING DIVERGENT BINDINGMODES             
REMARK 900 RELATED ID: 1DI9   RELATED DB: PDB                                   
REMARK 900 THE STRUCTURE OF P38 MITOGEN-ACTIVATED PROTEIN KINASE INCOMPLEX      
REMARK 900 WITH 4-[3-METHYLSULFANYLANILINO]-6,7- DIMETHOXYQUINAZOLINE           
REMARK 900 RELATED ID: 1W83   RELATED DB: PDB                                   
REMARK 900 P38 KINASE CRYSTAL STRUCTURE IN COMPLEX WITH SMALL MOLECULE          
REMARK 900 INHIBITOR                                                            
REMARK 900 RELATED ID: 1BL6   RELATED DB: PDB                                   
REMARK 900 THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB216995                 
REMARK 900 RELATED ID: 3ZSH   RELATED DB: PDB                                   
REMARK 900 X-RAY STRUCTURE OF P38ALPHA BOUND TO SCIO-469                        
REMARK 900 RELATED ID: 1M7Q   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF P38 MAP KINASE IN COMPLEX WITH                  
REMARK 900 ADIHYDROQUINAZOLINONE INHIBITOR                                      
REMARK 900 RELATED ID: 1IAN   RELATED DB: PDB                                   
REMARK 900 HUMAN P38 MAP KINASE INHIBITOR COMPLEX                               
REMARK 900 RELATED ID: 1OZ1   RELATED DB: PDB                                   
REMARK 900 P38 MITOGEN-ACTIVATED KINASE IN COMPLEX WITH 4- AZAINDOLEINHIBITOR   
REMARK 900 RELATED ID: 1WBN   RELATED DB: PDB                                   
REMARK 900 FRAGMENT BASED P38 INHIBITORS                                        
REMARK 900 RELATED ID: 3ZYA   RELATED DB: PDB                                   
REMARK 900 HUMAN P38 MAP KINASE IN COMPLEX WITH 2-AMINO- PHENYLAMINO-           
REMARK 900 DIBENZOSUBERONE                                                      
REMARK 900 RELATED ID: 2BAK   RELATED DB: PDB                                   
REMARK 900 P38ALPHA MAP KINASE BOUND TO MPAQ                                    
REMARK 900 RELATED ID: 3ZSG   RELATED DB: PDB                                   
REMARK 900 X-RAY STRUCTURE OF P38ALPHA BOUND TO TAK-715                         
REMARK 900 RELATED ID: 1WBS   RELATED DB: PDB                                   
REMARK 900 IDENTIFICATION OF NOVEL P38 ALPHA MAP KINASE INHIBITORS USING        
REMARK 900 FRAGMENT-BASED LEAD GENERATION.                                      
REMARK 900 RELATED ID: 2BAL   RELATED DB: PDB                                   
REMARK 900 P38ALPHA MAP KINASE BOUND TO PYRAZOLOAMINE                           
REMARK 900 RELATED ID: 1OUK   RELATED DB: PDB                                   
REMARK 900 THE STRUCTURE OF P38 ALPHA IN COMPLEX WITH APYRIDINYLIMIDAZOLE       
REMARK 900 INHIBITOR                                                            
REMARK 900 RELATED ID: 1OUY   RELATED DB: PDB                                   
REMARK 900 THE STRUCTURE OF P38 ALPHA IN COMPLEX WITH A DIHYDROPYRIDO-          
REMARK 900 PYRIMIDINE INHIBITOR                                                 
REMARK 900 RELATED ID: 2Y8O   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF HUMAN P38ALPHA COMPLEXED WITH A MAPK DOCKING    
REMARK 900 PEPTIDE                                                              
REMARK 900 RELATED ID: 2YIS   RELATED DB: PDB                                   
REMARK 900 TRIAZOLOPYRIDINE INHIBITORS OF P38 KINASE.                           
REMARK 900 RELATED ID: 1R39   RELATED DB: PDB                                   
REMARK 900 THE STRUCTURE OF P38ALPHA                                            
REMARK 900 RELATED ID: 1WBW   RELATED DB: PDB                                   
REMARK 900 IDENTIFICATION OF NOVEL P38 ALPHA MAP KINASE INHIBITORS USING        
REMARK 900 FRAGMENT-BASED LEAD GENERATION.                                      
REMARK 900 RELATED ID: 1KV1   RELATED DB: PDB                                   
REMARK 900 P38 MAP KINASE IN COMPLEX WITH INHIBITOR 1                           
REMARK 900 RELATED ID: 1W82   RELATED DB: PDB                                   
REMARK 900 P38 KINASE CRYSTAL STRUCTURE IN COMPLEX WITH SMALL MOLECULE          
REMARK 900 INHIBITOR                                                            
REMARK 900 RELATED ID: 2YIX   RELATED DB: PDB                                   
REMARK 900 TRIAZOLOPYRIDINE INHIBITORS OF P38                                   
REMARK 900 RELATED ID: 1R3C   RELATED DB: PDB                                   
REMARK 900 THE STRUCTURE OF P38ALPHA C162S MUTANT                               
REMARK 900 RELATED ID: 1OVE   RELATED DB: PDB                                   
REMARK 900 THE STRUCTURE OF P38 ALPHA IN COMPLEX WITH ADIHYDROQUINOLINONE       
REMARK 900 RELATED ID: 1W84   RELATED DB: PDB                                   
REMARK 900 P38 KINASE CRYSTAL STRUCTURE IN COMPLEX WITH SMALL MOLECULE          
REMARK 900 INHIBITOR                                                            
REMARK 900 RELATED ID: 1ZZL   RELATED DB: PDB                                   
REMARK 900 CRYSTAL STRUCTURE OF P38 WITH TRIAZOLOPYRIDINE                       
DBREF  4AAC A    2   360  UNP    Q16539   MK14_HUMAN       2    360             
SEQADV 4AAC HIS A   -4  UNP  Q16539              EXPRESSION TAG                 
SEQADV 4AAC HIS A   -3  UNP  Q16539              EXPRESSION TAG                 
SEQADV 4AAC HIS A   -2  UNP  Q16539              EXPRESSION TAG                 
SEQADV 4AAC HIS A   -1  UNP  Q16539              EXPRESSION TAG                 
SEQADV 4AAC HIS A    0  UNP  Q16539              EXPRESSION TAG                 
SEQADV 4AAC HIS A    1  UNP  Q16539              EXPRESSION TAG                 
SEQRES   1 A  365  HIS HIS HIS HIS HIS HIS SER GLN GLU ARG PRO THR PHE          
SEQRES   2 A  365  TYR ARG GLN GLU LEU ASN LYS THR ILE TRP GLU VAL PRO          
SEQRES   3 A  365  GLU ARG TYR GLN ASN LEU SER PRO VAL GLY SER GLY ALA          
SEQRES   4 A  365  TYR GLY SER VAL CYS ALA ALA PHE ASP THR LYS THR GLY          
SEQRES   5 A  365  LEU ARG VAL ALA VAL LYS LYS LEU SER ARG PRO PHE GLN          
SEQRES   6 A  365  SER ILE ILE HIS ALA LYS ARG THR TYR ARG GLU LEU ARG          
SEQRES   7 A  365  LEU LEU LYS HIS MET LYS HIS GLU ASN VAL ILE GLY LEU          
SEQRES   8 A  365  LEU ASP VAL PHE THR PRO ALA ARG SER LEU GLU GLU PHE          
SEQRES   9 A  365  ASN ASP VAL TYR LEU VAL THR HIS LEU MET GLY ALA ASP          
SEQRES  10 A  365  LEU ASN ASN ILE VAL LYS CYS GLN LYS LEU THR ASP ASP          
SEQRES  11 A  365  HIS VAL GLN PHE LEU ILE TYR GLN ILE LEU ARG GLY LEU          
SEQRES  12 A  365  LYS TYR ILE HIS SER ALA ASP ILE ILE HIS ARG ASP LEU          
SEQRES  13 A  365  LYS PRO SER ASN LEU ALA VAL ASN GLU ASP CYS GLU LEU          
SEQRES  14 A  365  LYS ILE LEU ASP PHE GLY LEU ALA ARG HIS THR ASP ASP          
SEQRES  15 A  365  GLU MET THR GLY TYR VAL ALA THR ARG TRP TYR ARG ALA          
SEQRES  16 A  365  PRO GLU ILE MET LEU ASN TRP MET HIS TYR ASN GLN THR          
SEQRES  17 A  365  VAL ASP ILE TRP SER VAL GLY CYS ILE MET ALA GLU LEU          
SEQRES  18 A  365  LEU THR GLY ARG THR LEU PHE PRO GLY THR ASP HIS ILE          
SEQRES  19 A  365  ASP GLN LEU LYS LEU ILE LEU ARG LEU VAL GLY THR PRO          
SEQRES  20 A  365  GLY ALA GLU LEU LEU LYS LYS ILE SER SER GLU SER ALA          
SEQRES  21 A  365  ARG ASN TYR ILE GLN SER LEU THR GLN MET PRO LYS MET          
SEQRES  22 A  365  ASN PHE ALA ASN VAL PHE ILE GLY ALA ASN PRO LEU ALA          
SEQRES  23 A  365  VAL ASP LEU LEU GLU LYS MET LEU VAL LEU ASP SER ASP          
SEQRES  24 A  365  LYS ARG ILE THR ALA ALA GLN ALA LEU ALA HIS ALA TYR          
SEQRES  25 A  365  PHE ALA GLN TYR HIS ASP PRO ASP ASP GLU PRO VAL ALA          
SEQRES  26 A  365  ASP PRO TYR ASP GLN SER PHE GLU SER ARG ASP LEU LEU          
SEQRES  27 A  365  ILE ASP GLU TRP LYS SER LEU THR TYR ASP GLU VAL ILE          
SEQRES  28 A  365  SER PHE VAL PRO PRO PRO LEU ASP GLN GLU GLU MET GLU          
SEQRES  29 A  365  SER                                                          
HET    AAV  A1360      33                                                       
HET     CL  A1361       1                                                       
HETNAM     AAV N-ISOXAZOL-3-YL-4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-          
HETNAM   2 AAV  4-OXO-QUINAZOLIN-3-YL]BENZAMIDE                                 
HETNAM      CL CHLORIDE ION                                                     
FORMUL   2  AAV    C24 H24 N6 O3                                                
FORMUL   3   CL    CL 1-                                                        
FORMUL   4  HOH   *22(H2 O)                                                     
HELIX    1   1 SER A   61  MET A   78  1                                  18    
HELIX    2   2 SER A   95  PHE A   99  5                                   5    
HELIX    3   3 THR A  123  ALA A  144  1                                  22    
HELIX    4   4 LYS A  152  SER A  154  5                                   3    
HELIX    5   5 THR A  185  ARG A  189  5                                   5    
HELIX    6   6 ALA A  190  LEU A  195  1                                   6    
HELIX    7   7 GLN A  202  GLY A  219  1                                  18    
HELIX    8   8 ASP A  227  GLY A  240  1                                  14    
HELIX    9   9 GLY A  243  LYS A  248  1                                   6    
HELIX   10  10 SER A  252  LEU A  262  1                                  11    
HELIX   11  11 ASN A  269  PHE A  274  1                                   6    
HELIX   12  12 ASN A  278  LEU A  289  1                                  12    
HELIX   13  13 THR A  298  ALA A  304  1                                   7    
HELIX   14  14 HIS A  305  ALA A  309  5                                   5    
HELIX   15  15 ASP A  313  GLU A  317  5                                   5    
HELIX   16  16 GLN A  325  ARG A  330  5                                   6    
HELIX   17  17 LEU A  333  PHE A  348  1                                  16    
SHEET    1  AA 2 PHE A   8  GLU A  12  0                                        
SHEET    2  AA 2 ILE A  17  PRO A  21 -1  O  TRP A  18   N  GLN A  11           
SHEET    1  AB 5 TYR A  24  GLY A  33  0                                        
SHEET    2  AB 5 GLY A  36  ASP A  43 -1  O  GLY A  36   N  GLY A  33           
SHEET    3  AB 5 ARG A  49  LEU A  55 -1  O  VAL A  50   N  ALA A  41           
SHEET    4  AB 5 TYR A 103  HIS A 107 -1  O  LEU A 104   N  LYS A  53           
SHEET    5  AB 5 ASP A  88  PHE A  90 -1  O  ASP A  88   N  VAL A 105           
SHEET    1  AC 3 ALA A 111  ASP A 112  0                                        
SHEET    2  AC 3 LEU A 156  VAL A 158 -1  O  VAL A 158   N  ALA A 111           
SHEET    3  AC 3 LEU A 164  ILE A 166 -1  O  LYS A 165   N  ALA A 157           
SITE     1 AC1 16 VAL A  30  GLY A  31  SER A  32  VAL A  38                    
SITE     2 AC1 16 ALA A  51  GLU A  71  LEU A  74  LEU A  75                    
SITE     3 AC1 16 ILE A  84  THR A 106  LEU A 167  ASP A 168                    
SITE     4 AC1 16 PHE A 169  LEU A 171  HOH A2002  HOH A2008                    
SITE     1 AC2  5 ARG A 149  ASP A 150  LEU A 151  ASP A 205                    
SITE     2 AC2  5 SER A 208                                                     
CRYST1   64.511   75.073   76.899  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      0.015501  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013320  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.013004        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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