GenomeNet

Database: PDB
Entry: 3BX5
LinkDB: 3BX5
Original site: 3BX5 
HEADER    SIGNALING PROTEIN, TRANSFERASE          11-JAN-08   3BX5              
TITLE     P38 ALPHA MAP KINASE COMPLEXED WITH BMS-640994                        
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: MAPK14, CSBP, CSBP1, CSBP2, CSPB1, MXI2;                       
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21 DE3;                                  
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID                               
KEYWDS    SERINE/THREONINE-PROTEIN KINASE, KINASE, TRANSFERASE, P38             
KEYWDS   2 MAP KINASE, SIGNALING PROTEIN                                        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    J.S.SACK                                                              
REVDAT   2   24-FEB-09 3BX5    1       VERSN                                    
REVDAT   1   15-APR-08 3BX5    0                                                
JRNL        AUTH   J.HYNES,H.WU,S.PITT,D.R.SHEN,R.ZHANG,G.L.SCHIEVEN,           
JRNL        AUTH 2 K.M.GILLOOLY,D.J.SHUSTER,T.L.TAYLOR,X.YANG,                  
JRNL        AUTH 3 K.W.MCINTYRE,M.MCKINNON,H.ZHANG,P.H.MARATHE,                 
JRNL        AUTH 4 A.M.DOWEYKO,K.KISH,S.E.KIEFER,J.S.SACK,J.A.NEWITT,           
JRNL        AUTH 5 J.C.BARRISH,J.DODD,K.LEFTHERIS                               
JRNL        TITL   THE DISCOVERY OF                                             
JRNL        TITL 2 (R)-2-(SEC-BUTYLAMINO)-N-(2-METHYL-5-                        
JRNL        TITL 3 (METHYLCARBAMOYL)PHENYL) THIAZOLE-5-CARBOXAMIDE              
JRNL        TITL 4 (BMS-640994)-A POTENT AND EFFICACIOUS P38ALPHA MAP           
JRNL        TITL 5 KINASE INHIBITOR                                             
JRNL        REF    BIOORG.MED.CHEM.LETT.         V.  18  1762 2008              
JRNL        REFN                   ISSN 0960-894X                               
JRNL        PMID   18313298                                                     
JRNL        DOI    10.1016/J.BMCL.2008.02.031                                   
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.40 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER-TNT 2.1.1                                     
REMARK   3   AUTHORS     : BLANC,ROVERSI,VONRHEIN,BRICOGNE,TRONRUD,             
REMARK   3               : TEN EYCK,MATTHEWS                                    
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.40                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 54.23                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 88.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 13905                          
REMARK   3                                                                      
REMARK   3  USING DATA ABOVE SIGMA CUTOFF.                                      
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.229                           
REMARK   3   R VALUE            (WORKING SET) : 0.224                           
REMARK   3   FREE R VALUE                     : 0.320                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.960                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 690                             
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 9                        
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 2.40                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.55                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 88.29                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2427                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2882                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2303                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2813                   
REMARK   3   BIN FREE R VALUE                        : 0.4205                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 5.11                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 124                      
REMARK   3   ESTIMATED ERROR OF FREE R VALUE         : NULL                     
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2729                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 24                                      
REMARK   3   SOLVENT ATOMS            : 36                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 49.55                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 45.43                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -6.38237                                             
REMARK   3    B22 (A**2) : 10.87776                                             
REMARK   3    B33 (A**2) : -4.49539                                             
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) : NULL                            
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : NULL                          
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : NULL                          
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        RMS   WEIGHT   COUNT        
REMARK   3   BOND LENGTHS                 (A) : 0.003  ; 2.000 ; 2818           
REMARK   3   BOND ANGLES            (DEGREES) : 0.760  ; 2.000 ; 3808           
REMARK   3   TORSION ANGLES         (DEGREES) : 24.972 ; 0.000 ; 560            
REMARK   3   PSEUDOROTATION ANGLES  (DEGREES) : NULL   ; NULL  ; NULL           
REMARK   3   TRIGONAL CARBON PLANES       (A) : 0.004  ; 2.000 ; 68             
REMARK   3   GENERAL PLANES               (A) : 0.009  ; 5.000 ; 403            
REMARK   3   ISOTROPIC THERMAL FACTORS (A**2) : 1.016  ; 20.000; 2818           
REMARK   3   NON-BONDED CONTACTS          (A) : 0.039  ; 5.000 ; 58             
REMARK   3                                                                      
REMARK   3  INCORRECT CHIRAL-CENTERS (COUNT) : NULL                             
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 3BX5 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-FEB-08.                  
REMARK 100 THE RCSB ID CODE IS RCSB046066.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 21-AUG-03                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 17-BM                              
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                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MAR CCD 165 MM                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL2000 (DENZO)                    
REMARK 200  DATA SCALING SOFTWARE          : HKL2000 (SCALEPACK)                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 14132                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.400                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 54.230                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 89.7                               
REMARK 200  DATA REDUNDANCY                : 6.700                              
REMARK 200  R MERGE                    (I) : 0.06200                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 25.7000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.40                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.49                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 97.7                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 5.00                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.41800                            
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 2.900                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: NULL                                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 46.27                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.29                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     
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       32.82500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       39.49000            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       37.18000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       39.49000            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       32.82500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       37.18000            
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     MET A    -5                                                      
REMARK 465     ALA 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     THR A   175                                                      
REMARK 465     ASP A   176                                                      
REMARK 465     ASP A   177                                                      
REMARK 465     GLU A   178                                                      
REMARK 465     MET A   179                                                      
REMARK 465     THR A   180                                                      
REMARK 465     GLY A   181                                                      
REMARK 465     TYR A   182                                                      
REMARK 465     VAL A   183                                                      
REMARK 465     ALA A   184                                                      
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     GLN A 310    CG   CD   OE1  NE2                                  
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    PRO A   6   C   -  N   -  CD  ANGL. DEV. = -16.0 DEGREES          
REMARK 500    LEU A 164   CA  -  CB  -  CG  ANGL. DEV. =  14.1 DEGREES          
REMARK 500    PRO A 351   C   -  N   -  CD  ANGL. DEV. = -13.3 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    GLN A  11      159.09    168.10                                   
REMARK 500    ASN A  14     -103.97     44.77                                   
REMARK 500    PRO A  29      109.40    -39.34                                   
REMARK 500    SER A  32       54.89     28.67                                   
REMARK 500    THR A  44      -17.53    -42.14                                   
REMARK 500    GLN A 120      157.55     80.04                                   
REMARK 500    LYS A 121      173.02    -46.78                                   
REMARK 500    ARG A 149      -26.42     83.68                                   
REMARK 500    ARG A 173     -129.28     58.67                                   
REMARK 500    GLU A 192       13.44    -66.46                                   
REMARK 500    MET A 194      -82.61    -55.97                                   
REMARK 500    LEU A 195       96.66    -50.84                                   
REMARK 500    ASN A 196      -94.60     42.80                                   
REMARK 500    TRP A 197       66.22    178.56                                   
REMARK 500    MET A 198       29.23    -71.49                                   
REMARK 500    HIS A 199     -178.71     85.11                                   
REMARK 500    TYR A 200     -175.68    176.64                                   
REMARK 500    ASN A 201     -155.34   -163.99                                   
REMARK 500    ASP A 227     -174.42   -178.01                                   
REMARK 500    PHE A 274       56.02   -106.72                                   
REMARK 500    LEU A 289       45.55    -92.04                                   
REMARK 500    PRO A 351     -103.32    -23.92                                   
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 304 A 501                 
DBREF  3BX5 A    2   360  UNP    Q16539   MK14_HUMAN       2    360             
SEQADV 3BX5 MET A   -5  UNP  Q16539              EXPRESSION TAG                 
SEQADV 3BX5 ALA A   -4  UNP  Q16539              EXPRESSION TAG                 
SEQADV 3BX5 HIS A   -3  UNP  Q16539              EXPRESSION TAG                 
SEQADV 3BX5 HIS A   -2  UNP  Q16539              EXPRESSION TAG                 
SEQADV 3BX5 HIS A   -1  UNP  Q16539              EXPRESSION TAG                 
SEQADV 3BX5 HIS A    0  UNP  Q16539              EXPRESSION TAG                 
SEQADV 3BX5 HIS A    1  UNP  Q16539              EXPRESSION TAG                 
SEQRES   1 A  366  MET ALA HIS HIS HIS HIS HIS SER GLN GLU ARG PRO THR          
SEQRES   2 A  366  PHE TYR ARG GLN GLU LEU ASN LYS THR ILE TRP GLU VAL          
SEQRES   3 A  366  PRO GLU ARG TYR GLN ASN LEU SER PRO VAL GLY SER GLY          
SEQRES   4 A  366  ALA TYR GLY SER VAL CYS ALA ALA PHE ASP THR LYS THR          
SEQRES   5 A  366  GLY LEU ARG VAL ALA VAL LYS LYS LEU SER ARG PRO PHE          
SEQRES   6 A  366  GLN SER ILE ILE HIS ALA LYS ARG THR TYR ARG GLU LEU          
SEQRES   7 A  366  ARG LEU LEU LYS HIS MET LYS HIS GLU ASN VAL ILE GLY          
SEQRES   8 A  366  LEU LEU ASP VAL PHE THR PRO ALA ARG SER LEU GLU GLU          
SEQRES   9 A  366  PHE ASN ASP VAL TYR LEU VAL THR HIS LEU MET GLY ALA          
SEQRES  10 A  366  ASP LEU ASN ASN ILE VAL LYS CYS GLN LYS LEU THR ASP          
SEQRES  11 A  366  ASP HIS VAL GLN PHE LEU ILE TYR GLN ILE LEU ARG GLY          
SEQRES  12 A  366  LEU LYS TYR ILE HIS SER ALA ASP ILE ILE HIS ARG ASP          
SEQRES  13 A  366  LEU LYS PRO SER ASN LEU ALA VAL ASN GLU ASP CYS GLU          
SEQRES  14 A  366  LEU LYS ILE LEU ASP PHE GLY LEU ALA ARG HIS THR ASP          
SEQRES  15 A  366  ASP GLU MET THR GLY TYR VAL ALA THR ARG TRP TYR ARG          
SEQRES  16 A  366  ALA PRO GLU ILE MET LEU ASN TRP MET HIS TYR ASN GLN          
SEQRES  17 A  366  THR VAL ASP ILE TRP SER VAL GLY CYS ILE MET ALA GLU          
SEQRES  18 A  366  LEU LEU THR GLY ARG THR LEU PHE PRO GLY THR ASP HIS          
SEQRES  19 A  366  ILE ASP GLN LEU LYS LEU ILE LEU ARG LEU VAL GLY THR          
SEQRES  20 A  366  PRO GLY ALA GLU LEU LEU LYS LYS ILE SER SER GLU SER          
SEQRES  21 A  366  ALA ARG ASN TYR ILE GLN SER LEU THR GLN MET PRO LYS          
SEQRES  22 A  366  MET ASN PHE ALA ASN VAL PHE ILE GLY ALA ASN PRO LEU          
SEQRES  23 A  366  ALA VAL ASP LEU LEU GLU LYS MET LEU VAL LEU ASP SER          
SEQRES  24 A  366  ASP LYS ARG ILE THR ALA ALA GLN ALA LEU ALA HIS ALA          
SEQRES  25 A  366  TYR PHE ALA GLN TYR HIS ASP PRO ASP ASP GLU PRO VAL          
SEQRES  26 A  366  ALA ASP PRO TYR ASP GLN SER PHE GLU SER ARG ASP LEU          
SEQRES  27 A  366  LEU ILE ASP GLU TRP LYS SER LEU THR TYR ASP GLU VAL          
SEQRES  28 A  366  ILE SER PHE VAL PRO PRO PRO LEU ASP GLN GLU GLU MET          
SEQRES  29 A  366  GLU SER                                                      
HET    304  A 501      24                                                       
HETNAM     304 N-[2-METHYL-5-(METHYLCARBAMOYL)PHENYL]-2-{[(1R)-1-               
HETNAM   2 304  METHYLPROPYL]AMINO}-1,3-THIAZOLE-5-CARBOXAMIDE                  
FORMUL   2  304    C17 H22 N4 O2 S                                              
FORMUL   3  HOH   *36(H2 O)                                                     
HELIX    1   1 GLY A   31  ALA A   34  5                                   4    
HELIX    2   2 SER A   61  MET A   78  1                                  18    
HELIX    3   3 SER A   95  PHE A   99  5                                   5    
HELIX    4   4 LEU A  113  VAL A  117  1                                   5    
HELIX    5   5 LYS A  118  GLN A  120  5                                   3    
HELIX    6   6 THR A  123  ALA A  144  1                                  22    
HELIX    7   7 LYS A  152  SER A  154  5                                   3    
HELIX    8   8 THR A  185  ARG A  189  5                                   5    
HELIX    9   9 ALA A  190  LEU A  195  1                                   6    
HELIX   10  10 GLN A  202  GLY A  219  1                                  18    
HELIX   11  11 ASP A  227  GLY A  240  1                                  14    
HELIX   12  12 GLY A  243  LYS A  248  1                                   6    
HELIX   13  13 SER A  252  LEU A  262  1                                  11    
HELIX   14  14 ASN A  269  PHE A  274  1                                   6    
HELIX   15  15 ASN A  278  LEU A  289  1                                  12    
HELIX   16  16 THR A  298  LEU A  303  1                                   6    
HELIX   17  17 ALA A  304  ALA A  309  5                                   6    
HELIX   18  18 ASP A  313  GLU A  317  5                                   5    
HELIX   19  19 GLN A  325  ARG A  330  5                                   6    
HELIX   20  20 LEU A  333  SER A  347  1                                  15    
SHEET    1   A 2 PHE A   8  TYR A   9  0                                        
SHEET    2   A 2 VAL A  20  PRO A  21 -1  O  VAL A  20   N  TYR A   9           
SHEET    1   B 5 TYR A  24  PRO A  29  0                                        
SHEET    2   B 5 VAL A  38  ASP A  43 -1  O  PHE A  42   N  GLN A  25           
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  THR A 106   N  ALA A  51           
SHEET    5   B 5 ASP A  88  PHE A  90 -1  N  ASP A  88   O  VAL A 105           
SHEET    1   C 3 ALA A 111  ASP A 112  0                                        
SHEET    2   C 3 LEU A 156  VAL A 158 -1  O  VAL A 158   N  ALA A 111           
SHEET    3   C 3 LEU A 164  ILE A 166 -1  O  LYS A 165   N  ALA A 157           
SITE     1 AC1 15 TYR A  35  ALA A  51  LYS A  53  GLU A  71                    
SITE     2 AC1 15 LEU A  75  ILE A  84  LEU A 104  THR A 106                    
SITE     3 AC1 15 HIS A 107  LEU A 108  MET A 109  ALA A 111                    
SITE     4 AC1 15 ALA A 157  LEU A 167  ASP A 168                               
CRYST1   65.650   74.360   78.980  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      0.015232  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013448  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012661        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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