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Database: PDB
Entry: 4RA4
LinkDB: 4RA4
Original site: 4RA4 
HEADER    TRANSFERASE/TRANSFERASE INHIBITOR       09-SEP-14   4RA4              
TITLE     CRYSTAL STRUCTURE OF HUMAN PROTEIN KINASE C ALPHA IN COMPLEX WITH     
TITLE    2 COMPOUND 28 ((R)-6-((3S,4S)-1,3-DIMETHYL-PIPERIDIN-4-YL)-7-(2-FLUORO-
TITLE    3 PHENYL)-4-METHYL-2,10-DIHYDRO-9-OXA-1,2,4A-TRIAZA-PHENANTHREN-3-ONE) 
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROTEIN KINASE C;                                          
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: KINASE DOMAIN;                                             
COMPND   5 EC: 2.7.11.13;                                                       
COMPND   6 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: PRKCA;                                                         
SOURCE   6 EXPRESSION_SYSTEM: SPODOPTERA FRUGIPERDA;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 7108                                        
KEYWDS    KINASE DOMAIN, TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.A.ARGIRIADI,D.M.GEORGE                                              
REVDAT   3   22-NOV-17 4RA4    1       REMARK                                   
REVDAT   2   04-FEB-15 4RA4    1       JRNL                                     
REVDAT   1   08-OCT-14 4RA4    0                                                
JRNL        AUTH   D.M.GEORGE,E.C.BREINLINGER,M.A.ARGIRIADI,Y.ZHANG,J.WANG,     
JRNL        AUTH 2 P.BANSAL-PAKALA,D.B.DUIGNAN,P.HONORE,Q.LANG,S.MITTELSTADT,   
JRNL        AUTH 3 L.RUNDELL,A.SCHWARTZ,J.SUN,J.J.EDMUNDS                       
JRNL        TITL   OPTIMIZED PROTEIN KINASE C THETA (PKC THETA ) INHIBITORS     
JRNL        TITL 2 REVEAL ONLY MODEST ANTI-INFLAMMATORY EFFICACY IN A RODENT    
JRNL        TITL 3 MODEL OF ARTHRITIS.                                          
JRNL        REF    J.MED.CHEM.                   V.  58   333 2015              
JRNL        REFN                   ISSN 0022-2623                               
JRNL        PMID   25254961                                                     
JRNL        DOI    10.1021/JM5013006                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.63 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : BUSTER 2.9.7                                         
REMARK   3   AUTHORS     : BRICOGNE,BLANC,BRANDL,FLENSBURG,KELLER,              
REMARK   3               : PACIOREK,ROVERSI,SHARFF,SMART,VONRHEIN,              
REMARK   3               : WOMACK,MATTHEWS,TEN EYCK,TRONRUD                     
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.63                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 40.77                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 11609                          
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)  : 0.190                          
REMARK   3   R VALUE            (WORKING SET)  : 0.186                          
REMARK   3   FREE R VALUE                      : 0.264                          
REMARK   3   FREE R VALUE TEST SET SIZE   (%)  : 4.760                          
REMARK   3   FREE R VALUE TEST SET COUNT       : 553                            
REMARK   3   ESTIMATED ERROR OF FREE R VALUE   : NULL                           
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED               : 6                        
REMARK   3   BIN RESOLUTION RANGE HIGH   (ANGSTROMS) : 2.63                     
REMARK   3   BIN RESOLUTION RANGE LOW    (ANGSTROMS) : 2.88                     
REMARK   3   BIN COMPLETENESS (WORKING+TEST)     (%) : 99.56                    
REMARK   3   REFLECTIONS IN BIN (WORKING + TEST SET) : 2739                     
REMARK   3   BIN R VALUE        (WORKING + TEST SET) : 0.2369                   
REMARK   3   REFLECTIONS IN BIN        (WORKING SET) : 2608                     
REMARK   3   BIN R VALUE               (WORKING SET) : 0.2313                   
REMARK   3   BIN FREE R VALUE                        : 0.3534                   
REMARK   3   BIN FREE R VALUE TEST SET SIZE      (%) : 4.78                     
REMARK   3   BIN FREE R VALUE TEST SET COUNT         : 131                      
REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE     : NULL                     
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2579                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 31                                      
REMARK   3   SOLVENT ATOMS            : 40                                      
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 72.57                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 60.65                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.01590                                             
REMARK   3    B22 (A**2) : -0.97430                                             
REMARK   3    B33 (A**2) : 0.99010                                              
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : -1.18560                                             
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED COORDINATE ERROR.                                         
REMARK   3   ESD FROM LUZZATI PLOT                    (A) : 0.334               
REMARK   3   DPI (BLOW EQ-10) BASED ON R VALUE        (A) : NULL                
REMARK   3   DPI (BLOW EQ-9) BASED ON FREE R VALUE    (A) : NULL                
REMARK   3   DPI (CRUICKSHANK) BASED ON R VALUE       (A) : 0.792               
REMARK   3   DPI (CRUICKSHANK) BASED ON FREE R VALUE  (A) : NULL                
REMARK   3                                                                      
REMARK   3   REFERENCES: BLOW, D. (2002) ACTA CRYST D58, 792-797                
REMARK   3               CRUICKSHANK, D.W.J. (1999) ACTA CRYST D55, 583-601     
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.947                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.898                         
REMARK   3                                                                      
REMARK   3   NUMBER OF GEOMETRIC FUNCTION TERMS DEFINED : 15                    
REMARK   3   TERM                          COUNT    WEIGHT   FUNCTION.          
REMARK   3    BOND LENGTHS              : 2679   ; 2.000  ; HARMONIC            
REMARK   3    BOND ANGLES               : 3631   ; 2.000  ; HARMONIC            
REMARK   3    TORSION ANGLES            : 912    ; 2.000  ; SINUSOIDAL          
REMARK   3    TRIGONAL CARBON PLANES    : 69     ; 2.000  ; HARMONIC            
REMARK   3    GENERAL PLANES            : 385    ; 5.000  ; HARMONIC            
REMARK   3    ISOTROPIC THERMAL FACTORS : 2679   ; 20.000 ; HARMONIC            
REMARK   3    BAD NON-BONDED CONTACTS   : NULL   ; NULL   ; NULL                
REMARK   3    IMPROPER TORSIONS         : NULL   ; NULL   ; NULL                
REMARK   3    PSEUDOROTATION ANGLES     : NULL   ; NULL   ; NULL                
REMARK   3    CHIRAL IMPROPER TORSION   : 327    ; 5.000  ; SEMIHARMONIC        
REMARK   3    SUM OF OCCUPANCIES        : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY DISTANCES         : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY ANGLES            : NULL   ; NULL   ; NULL                
REMARK   3    UTILITY TORSION           : NULL   ; NULL   ; NULL                
REMARK   3    IDEAL-DIST CONTACT TERM   : 3058   ; 4.000  ; SEMIHARMONIC        
REMARK   3                                                                      
REMARK   3   RMS DEVIATIONS FROM IDEAL VALUES.                                  
REMARK   3    BOND LENGTHS                       (A) : 0.010                    
REMARK   3    BOND ANGLES                  (DEGREES) : 1.23                     
REMARK   3    PEPTIDE OMEGA TORSION ANGLES (DEGREES) : 2.65                     
REMARK   3    OTHER TORSION ANGLES         (DEGREES) : 21.74                    
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4RA4 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-SEP-14.                  
REMARK 100 THE DEPOSITION ID IS D_1000087090.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 21-NOV-13                          
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               : APS                                
REMARK 200  BEAMLINE                       : 17-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.00                               
REMARK 200  MONOCHROMATOR                  : SI(III)                            
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : PIXEL                              
REMARK 200  DETECTOR MANUFACTURER          : PSI PILATUS 6M                     
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : AUTOPROC                           
REMARK 200  DATA SCALING SOFTWARE          : AUTOPROC                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 11659                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.630                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 77.670                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.6                               
REMARK 200  DATA REDUNDANCY                : 4.300                              
REMARK 200  R MERGE                    (I) : 0.07700                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 13.8000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.61                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.81                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 4.70                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.55700                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 3.200                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 48.23                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.38                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 25%(W/V) PEG 3350, 0.1M BIS-TRIS, 0.2M   
REMARK 280  MAGNESIUM CHLORIDE, PH 5.5, VAPOR DIFFUSION, TEMPERATURE 290K       
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 1 2 1                          
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,Y,-Z                                                 
REMARK 290       3555   X+1/2,Y+1/2,Z                                           
REMARK 290       4555   -X+1/2,Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   3  1.000000  0.000000  0.000000       56.20600            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       22.23400            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000       56.20600            
REMARK 290   SMTRY2   4  0.000000  1.000000  0.000000       22.23400            
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     ILE A   318                                                      
REMARK 465     SER A   319                                                      
REMARK 465     PRO A   320                                                      
REMARK 465     SER A   321                                                      
REMARK 465     GLU A   322                                                      
REMARK 465     ASP A   323                                                      
REMARK 465     ARG A   324                                                      
REMARK 465     LYS A   325                                                      
REMARK 465     GLN A   326                                                      
REMARK 465     PRO A   327                                                      
REMARK 465     SER A   328                                                      
REMARK 465     ASN A   329                                                      
REMARK 465     ASN A   330                                                      
REMARK 465     LEU A   331                                                      
REMARK 465     VAL A   618                                                      
REMARK 465     SER A   619                                                      
REMARK 465     GLY A   620                                                      
REMARK 465     LYS A   621                                                      
REMARK 465     GLY A   622                                                      
REMARK 465     ALA A   623                                                      
REMARK 465     GLU A   624                                                      
REMARK 465     ASN A   625                                                      
REMARK 465     PHE A   626                                                      
REMARK 465     ASP A   627                                                      
REMARK 465     LYS A   628                                                      
REMARK 465     PHE A   629                                                      
REMARK 465     PHE A   630                                                      
REMARK 465     THR A   631                                                      
REMARK 465     ARG A   632                                                      
REMARK 465     ILE A   667                                                      
REMARK 465     LEU A   668                                                      
REMARK 465     GLN A   669                                                      
REMARK 465     SER A   670                                                      
REMARK 465     ALA A   671                                                      
REMARK 465     VAL A   672                                                      
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 333    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS A 347    CG   CD   CE   NZ                                   
REMARK 470     LYS A 436    CG   CD   CE   NZ                                   
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    SER A 405      162.79    172.64                                   
REMARK 500    ARG A 462       11.53     57.66                                   
REMARK 500    ASP A 481       79.44     53.61                                   
REMARK 500    MET A 489       72.01   -101.41                                   
REMARK 500    GLN A 662       46.21    -88.35                                   
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 3KZ A 701                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4Q9S   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4Q9Z   RELATED DB: PDB                                   
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 THE SEQUENCE CONTAINS AN ILE. NCBI: HTTP://WWW.NCBI.NLM.NIH.GOV/     
REMARK 999 PROTEIN/NP_002728.1                                                  
DBREF  4RA4 A  318   672  UNP    L7RSM7   L7RSM7_HUMAN   318    672             
SEQADV 4RA4 ILE A  568  UNP  L7RSM7    VAL   568 SEE REMARK 999                 
SEQADV 4RA4 SER A  619  UNP  L7RSM7    CYS   619 ENGINEERED MUTATION            
SEQRES   1 A  355  ILE SER PRO SER GLU ASP ARG LYS GLN PRO SER ASN ASN          
SEQRES   2 A  355  LEU ASP ARG VAL LYS LEU THR ASP PHE ASN PHE LEU MET          
SEQRES   3 A  355  VAL LEU GLY LYS GLY SER PHE GLY LYS VAL MET LEU ALA          
SEQRES   4 A  355  ASP ARG LYS GLY THR GLU GLU LEU TYR ALA ILE LYS ILE          
SEQRES   5 A  355  LEU LYS LYS ASP VAL VAL ILE GLN ASP ASP ASP VAL GLU          
SEQRES   6 A  355  CYS THR MET VAL GLU LYS ARG VAL LEU ALA LEU LEU ASP          
SEQRES   7 A  355  LYS PRO PRO PHE LEU THR GLN LEU HIS SER CYS PHE GLN          
SEQRES   8 A  355  THR VAL ASP ARG LEU TYR PHE VAL MET GLU TYR VAL ASN          
SEQRES   9 A  355  GLY GLY ASP LEU MET TYR HIS ILE GLN GLN VAL GLY LYS          
SEQRES  10 A  355  PHE LYS GLU PRO GLN ALA VAL PHE TYR ALA ALA GLU ILE          
SEQRES  11 A  355  SER ILE GLY LEU PHE PHE LEU HIS LYS ARG GLY ILE ILE          
SEQRES  12 A  355  TYR ARG ASP LEU LYS LEU ASP ASN VAL MET LEU ASP SER          
SEQRES  13 A  355  GLU GLY HIS ILE LYS ILE ALA ASP PHE GLY MET CYS LYS          
SEQRES  14 A  355  GLU HIS MET MET ASP GLY VAL THR THR ARG TPO PHE CYS          
SEQRES  15 A  355  GLY THR PRO ASP TYR ILE ALA PRO GLU ILE ILE ALA TYR          
SEQRES  16 A  355  GLN PRO TYR GLY LYS SER VAL ASP TRP TRP ALA TYR GLY          
SEQRES  17 A  355  VAL LEU LEU TYR GLU MET LEU ALA GLY GLN PRO PRO PHE          
SEQRES  18 A  355  ASP GLY GLU ASP GLU ASP GLU LEU PHE GLN SER ILE MET          
SEQRES  19 A  355  GLU HIS ASN VAL SER TYR PRO LYS SER LEU SER LYS GLU          
SEQRES  20 A  355  ALA VAL SER ILE CYS LYS GLY LEU MET THR LYS HIS PRO          
SEQRES  21 A  355  ALA LYS ARG LEU GLY CYS GLY PRO GLU GLY GLU ARG ASP          
SEQRES  22 A  355  VAL ARG GLU HIS ALA PHE PHE ARG ARG ILE ASP TRP GLU          
SEQRES  23 A  355  LYS LEU GLU ASN ARG GLU ILE GLN PRO PRO PHE LYS PRO          
SEQRES  24 A  355  LYS VAL SER GLY LYS GLY ALA GLU ASN PHE ASP LYS PHE          
SEQRES  25 A  355  PHE THR ARG GLY GLN PRO VAL LEU TPO PRO PRO ASP GLN          
SEQRES  26 A  355  LEU VAL ILE ALA ASN ILE ASP GLN SER ASP PHE GLU GLY          
SEQRES  27 A  355  PHE SEP TYR VAL ASN PRO GLN PHE VAL HIS PRO ILE LEU          
SEQRES  28 A  355  GLN SER ALA VAL                                              
MODRES 4RA4 TPO A  497  THR  PHOSPHOTHREONINE                                   
MODRES 4RA4 TPO A  638  THR  PHOSPHOTHREONINE                                   
MODRES 4RA4 SEP A  657  SER  PHOSPHOSERINE                                      
HET    TPO  A 497      11                                                       
HET    TPO  A 638      11                                                       
HET    SEP  A 657      10                                                       
HET    3KZ  A 701      31                                                       
HETNAM     TPO PHOSPHOTHREONINE                                                 
HETNAM     SEP PHOSPHOSERINE                                                    
HETNAM     3KZ (1R)-9-[(3S,4S)-1,3-DIMETHYLPIPERIDIN-4-YL]-8-(2-                
HETNAM   2 3KZ  FLUOROPHENYL)-1-METHYL-3,5-DIHYDRO[1,2,4]TRIAZINO[3,4-          
HETNAM   3 3KZ  C][1,4]BENZOXAZIN-2(1H)-ONE                                     
HETSYN     TPO PHOSPHONOTHREONINE                                               
HETSYN     SEP PHOSPHONOSERINE                                                  
FORMUL   1  TPO    2(C4 H10 N O6 P)                                             
FORMUL   1  SEP    C3 H8 N O6 P                                                 
FORMUL   2  3KZ    C24 H27 F N4 O2                                              
FORMUL   3  HOH   *40(H2 O)                                                     
HELIX    1   1 LYS A  335  THR A  337  5                                   3    
HELIX    2   2 LYS A  372  ASP A  378  1                                   7    
HELIX    3   3 ASP A  380  LEU A  393  1                                  14    
HELIX    4   4 ASP A  424  GLY A  433  1                                  10    
HELIX    5   5 LYS A  436  ARG A  457  1                                  22    
HELIX    6   6 LYS A  465  ASP A  467  5                                   3    
HELIX    7   7 THR A  501  ILE A  505  5                                   5    
HELIX    8   8 ALA A  506  ALA A  511  1                                   6    
HELIX    9   9 LYS A  517  GLY A  534  1                                  18    
HELIX   10  10 ASP A  542  HIS A  553  1                                  12    
HELIX   11  11 SER A  562  MET A  573  1                                  12    
HELIX   12  12 HIS A  576  ARG A  580  5                                   5    
HELIX   13  13 GLU A  586  HIS A  594  1                                   9    
HELIX   14  14 ALA A  595  ARG A  598  5                                   4    
HELIX   15  15 ASP A  601  ASN A  607  1                                   7    
HELIX   16  16 ASP A  641  ASN A  647  1                                   7    
HELIX   17  17 ASP A  649  GLU A  654  5                                   6    
SHEET    1   A 6 PHE A 339  LYS A 347  0                                        
SHEET    2   A 6 LYS A 352  ARG A 358 -1  O  LEU A 355   N  LEU A 342           
SHEET    3   A 6 LEU A 364  LYS A 371 -1  O  ILE A 367   N  MET A 354           
SHEET    4   A 6 ARG A 412  MET A 417 -1  O  LEU A 413   N  LEU A 370           
SHEET    5   A 6 LEU A 403  GLN A 408 -1  N  SER A 405   O  VAL A 416           
SHEET    6   A 6 TYR A 658  VAL A 659 -1  O  TYR A 658   N  CYS A 406           
SHEET    1   B 2 VAL A 469  LEU A 471  0                                        
SHEET    2   B 2 ILE A 477  ILE A 479 -1  O  LYS A 478   N  MET A 470           
LINK         C   ARG A 496                 N   TPO A 497     1555   1555  1.33  
LINK         C   TPO A 497                 N   PHE A 498     1555   1555  1.35  
LINK         C   LEU A 637                 N   TPO A 638     1555   1555  1.35  
LINK         C   TPO A 638                 N   PRO A 639     1555   1555  1.35  
LINK         C   PHE A 656                 N   SEP A 657     1555   1555  1.34  
LINK         C   SEP A 657                 N   TYR A 658     1555   1555  1.33  
SITE     1 AC1 11 GLY A 346  PHE A 350  VAL A 353  ALA A 366                    
SITE     2 AC1 11 THR A 401  MET A 417  GLU A 418  VAL A 420                    
SITE     3 AC1 11 ASP A 467  ASN A 468  ASP A 481                               
CRYST1  112.412   44.468   85.502  90.00 114.72  90.00 C 1 2 1       4          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.008896  0.000000  0.004095        0.00000                         
SCALE2      0.000000  0.022488  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012876        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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