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Database: PDB
Entry: 6F1W
LinkDB: 6F1W
Original site: 6F1W 
HEADER    TRANSFERASE                             23-NOV-17   6F1W              
TITLE     CRYSTAL STRUCTURE OF HUMAN CASEIN KINASE I DELTA IN COMPLEX WITH      
TITLE    2 COMPOUND 31A                                                         
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CASEIN KINASE I ISOFORM DELTA;                             
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: CKID,TAU-PROTEIN KINASE CSNK1D;                             
COMPND   5 EC: 2.7.11.1,2.7.11.26;                                              
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MOL_ID: 2;                                                           
COMPND   8 MOLECULE: CASEIN KINASE I ISOFORM DELTA;                             
COMPND   9 CHAIN: B;                                                            
COMPND  10 SYNONYM: CKID,TAU-PROTEIN KINASE CSNK1D;                             
COMPND  11 EC: 2.7.11.1,2.7.11.26;                                              
COMPND  12 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: CSNK1D, HCKID;                                                 
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: TAKARA 2;                                  
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PET28A;                               
SOURCE  10 MOL_ID: 2;                                                           
SOURCE  11 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  12 ORGANISM_COMMON: HUMAN;                                              
SOURCE  13 ORGANISM_TAXID: 9606;                                                
SOURCE  14 GENE: CSNK1D, HCKID;                                                 
SOURCE  15 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);                       
SOURCE  16 EXPRESSION_SYSTEM_TAXID: 469008;                                     
SOURCE  17 EXPRESSION_SYSTEM_STRAIN: TAKARA 2;                                  
SOURCE  18 EXPRESSION_SYSTEM_VECTOR_TYPE: PET28A                                
KEYWDS    KINASE, INHIBITOR, COMPLEX, CK1, TRANSFERASE                          
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.PICHLO,E.BRUNSTEIN,U.BAUMANN                                        
REVDAT   1   13-MAR-19 6F1W    0                                                
JRNL        AUTH   A.LUXENBURGER,D.SCHMIDT,C.IANES,C.PICHLO,M.KRUGER,           
JRNL        AUTH 2 T.VON DRATHEN,E.BRUNSTEIN,G.J.GAINSFORD,U.BAUMANN,           
JRNL        AUTH 3 U.KNIPPSCHILD,C.PEIFER                                       
JRNL        TITL   DESIGN, SYNTHESIS AND BIOLOGICAL EVALUATION OF               
JRNL        TITL 2 ISOXAZOLE-BASED CK1 INHIBITORS MODIFIED WITH CHIRAL          
JRNL        TITL 3 PYRROLIDINE SCAFFOLDS.                                       
JRNL        REF    MOLECULES                     V.  24       2019              
JRNL        REFN                   ESSN 1420-3049                               
JRNL        PMID   30832206                                                     
JRNL        DOI    10.3390/MOLECULES24050873                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.86 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (1.12_2829: ???)                              
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.86                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 67.81                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.430                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.9                           
REMARK   3   NUMBER OF REFLECTIONS             : 58768                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.182                           
REMARK   3   R VALUE            (WORKING SET) : 0.181                           
REMARK   3   FREE R VALUE                     : 0.206                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 3.240                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1904                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 67.8555 -  4.4922    0.99     4227   143  0.1712 0.1911        
REMARK   3     2  4.4922 -  3.5656    0.99     4170   142  0.1464 0.1599        
REMARK   3     3  3.5656 -  3.1149    1.00     4178   139  0.1690 0.2033        
REMARK   3     4  3.1149 -  2.8301    1.00     4184   135  0.1792 0.1993        
REMARK   3     5  2.8301 -  2.6272    1.00     4194   139  0.1782 0.2175        
REMARK   3     6  2.6272 -  2.4723    1.00     4150   140  0.1782 0.2061        
REMARK   3     7  2.4723 -  2.3485    1.00     4159   141  0.1766 0.2189        
REMARK   3     8  2.3485 -  2.2463    1.00     4184   133  0.1842 0.2098        
REMARK   3     9  2.2463 -  2.1598    1.00     4164   150  0.1875 0.2047        
REMARK   3    10  2.1598 -  2.0853    1.00     4189   143  0.2040 0.2416        
REMARK   3    11  2.0853 -  2.0200    1.00     4156   137  0.2312 0.2644        
REMARK   3    12  2.0200 -  1.9623    1.00     4144   137  0.2542 0.3035        
REMARK   3    13  1.9623 -  1.9106    0.98     4075   133  0.3058 0.2877        
REMARK   3    14  1.9106 -  1.8640    0.64     2690    92  0.3322 0.4170        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.250            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 22.030           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.006           4935                                  
REMARK   3   ANGLE     :  0.780           6675                                  
REMARK   3   CHIRALITY :  0.071            682                                  
REMARK   3   PLANARITY :  0.003            835                                  
REMARK   3   DIHEDRAL  : 14.182           2880                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 6F1W COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 25-NOV-17.                  
REMARK 100 THE DEPOSITION ID IS D_1200007620.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 11-JUN-16                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : PETRA III, EMBL C/O DESY           
REMARK 200  BEAMLINE                       : P13 (MX1)                          
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9889                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : DECTRIS PILATUS 6M                 
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS 20170720                       
REMARK 200  DATA SCALING SOFTWARE          : XSCALE 20170720                    
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 58776                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.864                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 67.810                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 97.0                               
REMARK 200  DATA REDUNDANCY                : 3.300                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 11.4200                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.86                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.93                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 72.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.30                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.190                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHENIX (1.12_2829)                                    
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 51.58                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.54                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M MES PH 5.5, 10 % (W/V) PEG 4000,   
REMARK 280  0.2 M LITHIUM SULFATE, VAPOR DIFFUSION, SITTING DROP,               
REMARK 280  TEMPERATURE 293K                                                    
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y+1/2,-Z                                             
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000       52.93600            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1, 2                                                    
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 2                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B                                     
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   -19                                                      
REMARK 465     GLY A   -18                                                      
REMARK 465     SER A   -17                                                      
REMARK 465     SER A   -16                                                      
REMARK 465     HIS A   -15                                                      
REMARK 465     HIS A   -14                                                      
REMARK 465     HIS A   -13                                                      
REMARK 465     HIS A   -12                                                      
REMARK 465     HIS A   -11                                                      
REMARK 465     HIS A   -10                                                      
REMARK 465     SER A    -9                                                      
REMARK 465     SER A    -8                                                      
REMARK 465     GLY A    -7                                                      
REMARK 465     LEU A    -6                                                      
REMARK 465     VAL A    -5                                                      
REMARK 465     PRO A    -4                                                      
REMARK 465     ARG A    -3                                                      
REMARK 465     GLY A    -2                                                      
REMARK 465     SER A    -1                                                      
REMARK 465     HIS A     0                                                      
REMARK 465     MET A     1                                                      
REMARK 465     GLU A     2                                                      
REMARK 465     SER A    19                                                      
REMARK 465     PHE A    20                                                      
REMARK 465     THR A    44                                                      
REMARK 465     LYS A    45                                                      
REMARK 465     HIS A    46                                                      
REMARK 465     LEU A   293                                                      
REMARK 465     LYS A   294                                                      
REMARK 465     MET B   -19                                                      
REMARK 465     GLY B   -18                                                      
REMARK 465     SER B   -17                                                      
REMARK 465     SER B   -16                                                      
REMARK 465     HIS B   -15                                                      
REMARK 465     HIS B   -14                                                      
REMARK 465     HIS B   -13                                                      
REMARK 465     HIS B   -12                                                      
REMARK 465     HIS B   -11                                                      
REMARK 465     HIS B   -10                                                      
REMARK 465     SER B    -9                                                      
REMARK 465     SER B    -8                                                      
REMARK 465     GLY B    -7                                                      
REMARK 465     LEU B    -6                                                      
REMARK 465     VAL B    -5                                                      
REMARK 465     PRO B    -4                                                      
REMARK 465     ARG B    -3                                                      
REMARK 465     GLY B    -2                                                      
REMARK 465     SER B    -1                                                      
REMARK 465     HIS B     0                                                      
REMARK 465     SER B    17                                                      
REMARK 465     GLY B    18                                                      
REMARK 465     SER B    19                                                      
REMARK 465     PHE B    20                                                      
REMARK 465     GLY B    21                                                      
REMARK 465     LYS B    43                                                      
REMARK 465     THR B    44                                                      
REMARK 465     LYS B    45                                                      
REMARK 465     HIS B    46                                                      
REMARK 465     PRO B    47                                                      
REMARK 465     GLN B    48                                                      
REMARK 465     MET B   292                                                      
REMARK 465     LEU B   293                                                      
REMARK 465     LYS B   294                                                      
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     ARG A 160    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS A 221    CG   CD   CE   NZ                                   
REMARK 470     ARG A 222    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     GLN A 223    CG   CD   OE1  NE2                                  
REMARK 470     MET A 292    CG   SD   CE                                        
REMARK 470     MET B   1    CG   SD   CE                                        
REMARK 470     ARG B 160    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS B 221    CG   CD   CE   NZ                                   
REMARK 470     ARG B 222    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     GLU B 226    CG   CD   OE1  OE2                                  
REMARK 470     GLU B 230    CG   CD   OE1  OE2                                  
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   O1   SO4 A   303     O    HOH A   401              2.16            
REMARK 500   O    HOH B   512     O    HOH B   538              2.16            
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    ARG A   8      -17.94   -147.58                                   
REMARK 500    GLN A  48       -1.32   -142.72                                   
REMARK 500    ASP A 128       54.47   -146.89                                   
REMARK 500    ASP A 149       94.85     75.82                                   
REMARK 500    ARG B   8      -28.94   -148.98                                   
REMARK 500    ASP B 128       56.39   -148.40                                   
REMARK 500    ASP B 149       95.98     75.32                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 302                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 303                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 304                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 305                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 306                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 307                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue CG5 A 308                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC9                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 B 301                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 B 302                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 B 303                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 B 304                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 B 305                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 B 306                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 B 307                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 B 308                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AD8                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue CG5 B 309                 
DBREF  6F1W A    1   294  UNP    P48730   KC1D_HUMAN       1    294             
DBREF  6F1W B    1   294  UNP    P48730   KC1D_HUMAN       1    294             
SEQADV 6F1W MET A  -19  UNP  P48730              INITIATING METHIONINE          
SEQADV 6F1W GLY A  -18  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W SER A  -17  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W SER A  -16  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W HIS A  -15  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W HIS A  -14  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W HIS A  -13  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W HIS A  -12  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W HIS A  -11  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W HIS A  -10  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W SER A   -9  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W SER A   -8  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W GLY A   -7  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W LEU A   -6  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W VAL A   -5  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W PRO A   -4  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W ARG A   -3  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W GLY A   -2  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W SER A   -1  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W HIS A    0  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W MET B  -19  UNP  P48730              INITIATING METHIONINE          
SEQADV 6F1W GLY B  -18  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W SER B  -17  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W SER B  -16  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W HIS B  -15  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W HIS B  -14  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W HIS B  -13  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W HIS B  -12  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W HIS B  -11  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W HIS B  -10  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W SER B   -9  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W SER B   -8  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W GLY B   -7  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W LEU B   -6  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W VAL B   -5  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W PRO B   -4  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W ARG B   -3  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W GLY B   -2  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W SER B   -1  UNP  P48730              EXPRESSION TAG                 
SEQADV 6F1W HIS B    0  UNP  P48730              EXPRESSION TAG                 
SEQRES   1 A  314  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 A  314  LEU VAL PRO ARG GLY SER HIS MET GLU LEU ARG VAL GLY          
SEQRES   3 A  314  ASN ARG TYR ARG LEU GLY ARG LYS ILE GLY SER GLY SER          
SEQRES   4 A  314  PHE GLY ASP ILE TYR LEU GLY THR ASP ILE ALA ALA GLY          
SEQRES   5 A  314  GLU GLU VAL ALA ILE LYS LEU GLU CYS VAL LYS THR LYS          
SEQRES   6 A  314  HIS PRO GLN LEU HIS ILE GLU SER LYS ILE TYR LYS MET          
SEQRES   7 A  314  MET GLN GLY GLY VAL GLY ILE PRO THR ILE ARG TRP CYS          
SEQRES   8 A  314  GLY ALA GLU GLY ASP TYR ASN VAL MET VAL MET GLU LEU          
SEQRES   9 A  314  LEU GLY PRO SER LEU GLU ASP LEU PHE ASN PHE CYS SER          
SEQRES  10 A  314  ARG LYS PHE SER LEU LYS THR VAL LEU LEU LEU ALA ASP          
SEQRES  11 A  314  GLN MET ILE SER ARG ILE GLU TYR ILE HIS SER LYS ASN          
SEQRES  12 A  314  PHE ILE HIS ARG ASP VAL LYS PRO ASP ASN PHE LEU MET          
SEQRES  13 A  314  GLY LEU GLY LYS LYS GLY ASN LEU VAL TYR ILE ILE ASP          
SEQRES  14 A  314  PHE GLY LEU ALA LYS LYS TYR ARG ASP ALA ARG THR HIS          
SEQRES  15 A  314  GLN HIS ILE PRO TYR ARG GLU ASN LYS ASN LEU THR GLY          
SEQRES  16 A  314  THR ALA ARG TYR ALA SER ILE ASN THR HIS LEU GLY ILE          
SEQRES  17 A  314  GLU GLN SER ARG ARG ASP ASP LEU GLU SER LEU GLY TYR          
SEQRES  18 A  314  VAL LEU MET TYR PHE ASN LEU GLY SER LEU PRO TRP GLN          
SEQRES  19 A  314  GLY LEU LYS ALA ALA TPO LYS ARG GLN LYS TYR GLU ARG          
SEQRES  20 A  314  ILE SER GLU LYS LYS MET SER THR PRO ILE GLU VAL LEU          
SEQRES  21 A  314  CYS LYS GLY TYR PRO SER GLU PHE ALA THR TYR LEU ASN          
SEQRES  22 A  314  PHE CYS ARG SER LEU ARG PHE ASP ASP LYS PRO ASP TYR          
SEQRES  23 A  314  SER TYR LEU ARG GLN LEU PHE ARG ASN LEU PHE HIS ARG          
SEQRES  24 A  314  GLN GLY PHE SER TYR ASP TYR VAL PHE ASP TRP ASN MET          
SEQRES  25 A  314  LEU LYS                                                      
SEQRES   1 B  314  MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY          
SEQRES   2 B  314  LEU VAL PRO ARG GLY SER HIS MET GLU LEU ARG VAL GLY          
SEQRES   3 B  314  ASN ARG TYR ARG LEU GLY ARG LYS ILE GLY SER GLY SER          
SEQRES   4 B  314  PHE GLY ASP ILE TYR LEU GLY THR ASP ILE ALA ALA GLY          
SEQRES   5 B  314  GLU GLU VAL ALA ILE LYS LEU GLU CYS VAL LYS THR LYS          
SEQRES   6 B  314  HIS PRO GLN LEU HIS ILE GLU SER LYS ILE TYR LYS MET          
SEQRES   7 B  314  MET GLN GLY GLY VAL GLY ILE PRO THR ILE ARG TRP CYS          
SEQRES   8 B  314  GLY ALA GLU GLY ASP TYR ASN VAL MET VAL MET GLU LEU          
SEQRES   9 B  314  LEU GLY PRO SER LEU GLU ASP LEU PHE ASN PHE CYS SER          
SEQRES  10 B  314  ARG LYS PHE SER LEU LYS THR VAL LEU LEU LEU ALA ASP          
SEQRES  11 B  314  GLN MET ILE SER ARG ILE GLU TYR ILE HIS SER LYS ASN          
SEQRES  12 B  314  PHE ILE HIS ARG ASP VAL LYS PRO ASP ASN PHE LEU MET          
SEQRES  13 B  314  GLY LEU GLY LYS LYS GLY ASN LEU VAL TYR ILE ILE ASP          
SEQRES  14 B  314  PHE GLY LEU ALA LYS LYS TYR ARG ASP ALA ARG THR HIS          
SEQRES  15 B  314  GLN HIS ILE PRO TYR ARG GLU ASN LYS ASN LEU THR GLY          
SEQRES  16 B  314  THR ALA ARG TYR ALA SER ILE ASN THR HIS LEU GLY ILE          
SEQRES  17 B  314  GLU GLN SER ARG ARG ASP ASP LEU GLU SER LEU GLY TYR          
SEQRES  18 B  314  VAL LEU MET TYR PHE ASN LEU GLY SER LEU PRO TRP GLN          
SEQRES  19 B  314  GLY LEU LYS ALA ALA THR LYS ARG GLN LYS TYR GLU ARG          
SEQRES  20 B  314  ILE SER GLU LYS LYS MET SER THR PRO ILE GLU VAL LEU          
SEQRES  21 B  314  CYS LYS GLY TYR PRO SER GLU PHE ALA THR TYR LEU ASN          
SEQRES  22 B  314  PHE CYS ARG SER LEU ARG PHE ASP ASP LYS PRO ASP TYR          
SEQRES  23 B  314  SER TYR LEU ARG GLN LEU PHE ARG ASN LEU PHE HIS ARG          
SEQRES  24 B  314  GLN GLY PHE SER TYR ASP TYR VAL PHE ASP TRP ASN MET          
SEQRES  25 B  314  LEU LYS                                                      
MODRES 6F1W TPO A  220  THR  MODIFIED RESIDUE                                   
HET    TPO  A 220      32                                                       
HET    SO4  A 301       5                                                       
HET    SO4  A 302       5                                                       
HET    SO4  A 303       5                                                       
HET    SO4  A 304       5                                                       
HET    SO4  A 305       5                                                       
HET    SO4  A 306       5                                                       
HET    SO4  A 307       5                                                       
HET    CG5  A 308      80                                                       
HET    SO4  B 301       5                                                       
HET    SO4  B 302       5                                                       
HET    SO4  B 303       5                                                       
HET    SO4  B 304       5                                                       
HET    SO4  B 305       5                                                       
HET    SO4  B 306       5                                                       
HET    SO4  B 307       5                                                       
HET    SO4  B 308       5                                                       
HET    CG5  B 309      80                                                       
HETNAM     TPO PHOSPHOTHREONINE                                                 
HETNAM     SO4 SULFATE ION                                                      
HETNAM     CG5 (9~{R},10~{R},11~{S})-~{N}-[4-[3-(4-FLUOROPHENYL)-5-             
HETNAM   2 CG5  PROPAN-2-YL-1,2-OXAZOL-4-YL]PYRIDIN-2-YL]-4-(4-                 
HETNAM   3 CG5  METHOXYPHENYL)-10,11-BIS(OXIDANYL)-1,7-                         
HETNAM   4 CG5  DIAZATRICYCLO[7.3.0.0^{3,7}]DODECA-3,5-DIENE-6-                 
HETNAM   5 CG5  CARBOXAMIDE                                                     
HETSYN     TPO PHOSPHONOTHREONINE                                               
FORMUL   1  TPO    C4 H10 N O6 P                                                
FORMUL   3  SO4    15(O4 S 2-)                                                  
FORMUL  10  CG5    2(C35 H34 F N5 O5)                                           
FORMUL  20  HOH   *415(H2 O)                                                    
HELIX    1 AA1 GLN A   48  GLN A   60  1                                  13    
HELIX    2 AA2 SER A   88  CYS A   96  1                                   9    
HELIX    3 AA3 SER A  101  LYS A  122  1                                  22    
HELIX    4 AA4 LYS A  130  ASP A  132  5                                   3    
HELIX    5 AA5 LEU A  138  GLY A  142  5                                   5    
HELIX    6 AA6 THR A  176  ALA A  180  5                                   5    
HELIX    7 AA7 SER A  181  LEU A  186  1                                   6    
HELIX    8 AA8 SER A  191  GLY A  209  1                                  19    
HELIX    9 AA9 TPO A  220  SER A  234  1                                  15    
HELIX   10 AB1 PRO A  236  CYS A  241  1                                   6    
HELIX   11 AB2 SER A  246  LEU A  258  1                                  13    
HELIX   12 AB3 ASP A  265  GLN A  280  1                                  16    
HELIX   13 AB4 GLY A  281  TYR A  284  5                                   4    
HELIX   14 AB5 PHE A  288  MET A  292  5                                   5    
HELIX   15 AB6 HIS B   50  GLN B   60  1                                  11    
HELIX   16 AB7 SER B   88  CYS B   96  1                                   9    
HELIX   17 AB8 SER B  101  LYS B  122  1                                  22    
HELIX   18 AB9 LYS B  130  ASP B  132  5                                   3    
HELIX   19 AC1 LEU B  138  GLY B  142  5                                   5    
HELIX   20 AC2 THR B  176  ALA B  180  5                                   5    
HELIX   21 AC3 SER B  181  LEU B  186  1                                   6    
HELIX   22 AC4 SER B  191  GLY B  209  1                                  19    
HELIX   23 AC5 THR B  220  SER B  234  1                                  15    
HELIX   24 AC6 PRO B  236  CYS B  241  1                                   6    
HELIX   25 AC7 PRO B  245  LEU B  258  1                                  14    
HELIX   26 AC8 ASP B  265  GLN B  280  1                                  16    
SHEET    1 AA1 6 ARG A   4  VAL A   5  0                                        
SHEET    2 AA1 6 TYR A   9  GLY A  16 -1  O  TYR A   9   N  VAL A   5           
SHEET    3 AA1 6 ASP A  22  ASP A  28 -1  O  ILE A  23   N  ILE A  15           
SHEET    4 AA1 6 GLU A  34  CYS A  41 -1  O  ILE A  37   N  TYR A  24           
SHEET    5 AA1 6 TYR A  77  GLU A  83 -1  O  ASN A  78   N  GLU A  40           
SHEET    6 AA1 6 ILE A  68  GLU A  74 -1  N  GLY A  72   O  VAL A  79           
SHEET    1 AA2 2 PHE A 124  ILE A 125  0                                        
SHEET    2 AA2 2 LYS A 154  LYS A 155 -1  O  LYS A 154   N  ILE A 125           
SHEET    1 AA3 2 PHE A 134  MET A 136  0                                        
SHEET    2 AA3 2 VAL A 145  ILE A 147 -1  O  TYR A 146   N  LEU A 135           
SHEET    1 AA4 6 ARG B   4  VAL B   5  0                                        
SHEET    2 AA4 6 TYR B   9  LYS B  14 -1  O  TYR B   9   N  VAL B   5           
SHEET    3 AA4 6 ILE B  23  ASP B  28 -1  O  LEU B  25   N  GLY B  12           
SHEET    4 AA4 6 GLU B  34  CYS B  41 -1  O  ILE B  37   N  TYR B  24           
SHEET    5 AA4 6 TYR B  77  GLU B  83 -1  O  ASN B  78   N  GLU B  40           
SHEET    6 AA4 6 ILE B  68  GLU B  74 -1  N  GLU B  74   O  TYR B  77           
SHEET    1 AA5 2 PHE B 124  ILE B 125  0                                        
SHEET    2 AA5 2 LYS B 154  LYS B 155 -1  O  LYS B 154   N  ILE B 125           
SHEET    1 AA6 2 PHE B 134  MET B 136  0                                        
SHEET    2 AA6 2 VAL B 145  ILE B 147 -1  O  TYR B 146   N  LEU B 135           
LINK         C   ALA A 219                 N  ATPO A 220     1555   1555  1.33  
LINK         C   ALA A 219                 N  BTPO A 220     1555   1555  1.33  
LINK         C  ATPO A 220                 N   LYS A 221     1555   1555  1.33  
LINK         C  BTPO A 220                 N   LYS A 221     1555   1555  1.33  
SITE     1 AC1  3 ARG A 127  LYS A 154  LYS A 171                               
SITE     1 AC2  9 ARG A 178  GLN A 214  GLY A 215  LYS A 224                    
SITE     2 AC2  9 HOH A 430  HOH A 451  HOH A 473  HOH A 507                    
SITE     3 AC2  9 HOH A 549                                                     
SITE     1 AC3  5 ARG A 157  HIS A 164  ARG A 192  LYS A 263                    
SITE     2 AC3  5 HOH A 401                                                     
SITE     1 AC4  2 ARG A 168  HOH A 484                                          
SITE     1 AC5  4 SER A 267  ARG A 270  GLN A 271  ARG A 274                    
SITE     1 AC6  5 ARG A 193  ARG A 259  PHE A 260  HOH A 403                    
SITE     2 AC6  5 HOH A 428                                                     
SITE     1 AC7  3 ARG A 157  HIS A 162  LYS A 263                               
SITE     1 AC8 12 ILE A  15  ILE A  23  ALA A  36  MET A  80                    
SITE     2 AC8 12 MET A  82  LEU A  85  ASP A  91  HOH A 533                    
SITE     3 AC8 12 HOH A 536  HOH A 550  ARG B  13  PRO B  87                    
SITE     1 AC9  7 ARG B 178  GLN B 214  GLY B 215  LYS B 224                    
SITE     2 AC9  7 HOH B 455  HOH B 508  HOH B 563                               
SITE     1 AD1  4 ARG B 127  LYS B 154  LYS B 171  HOH B 507                    
SITE     1 AD2  5 SER B 121  ARG B 157  LYS B 263  HOH B 458                    
SITE     2 AD2  5 HOH B 489                                                     
SITE     1 AD3  5 ARG B 157  HIS B 164  ARG B 192  LYS B 263                    
SITE     2 AD3  5 HOH B 401                                                     
SITE     1 AD4  4 SER B 267  ARG B 270  GLN B 271  ARG B 274                    
SITE     1 AD5  4 GLN B 271  HIS B 278  HOH B 405  HOH B 452                    
SITE     1 AD6  3 ASP B 110  ARG B 274  TYR B 286                               
SITE     1 AD7  4 LYS B 103  GLY B 281  PHE B 282  SER B 283                    
SITE     1 AD8 10 ARG A  13  PRO A  87  ILE B  15  ILE B  23                    
SITE     2 AD8 10 ALA B  36  MET B  80  MET B  82  LEU B  85                    
SITE     3 AD8 10 HOH B 497  HOH B 545                                          
CRYST1   51.549  105.872   71.687  90.00 108.93  90.00 P 1 21 1      2          
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      0.019399  0.000000  0.006652        0.00000                         
SCALE2      0.000000  0.009445  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.014747        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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