GenomeNet

Database: PDB
Entry: 4O21
LinkDB: 4O21
Original site: 4O21 
HEADER    HYDROLASE/HYDROLASE INHIBITOR           16-DEC-13   4O21              
TITLE     PRODUCT COMPLEX OF METAL-FREE PKAC, ATP-GAMMA-S AND SP20.             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA;     
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: CATALYTIC SUBUNIT, UNP RESIDUES 16-351;                    
COMPND   5 SYNONYM: PKA C-ALPHA;                                                
COMPND   6 EC: 2.7.11.11;                                                       
COMPND   7 ENGINEERED: YES;                                                     
COMPND   8 MOL_ID: 2;                                                           
COMPND   9 MOLECULE: THIO-PHOSPHORYLATED PEPTIDE PSP20;                         
COMPND  10 CHAIN: S;                                                            
COMPND  11 FRAGMENT: UNP RESIDUES 6-25;                                         
COMPND  12 SYNONYM: PKI-ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA,   
COMPND  13 CAMP-DEPENDENT PROTEIN KINASE INHIBITOR, MUSCLE/BRAIN ISOFORM;       
COMPND  14 ENGINEERED: YES;                                                     
COMPND  15 MUTATION: YES                                                        
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE   3 ORGANISM_COMMON: MOUSE;                                              
SOURCE   4 ORGANISM_TAXID: 10090;                                               
SOURCE   5 GENE: PKACA, PRKACA, PRKACA PKACA;                                   
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 MOL_ID: 2;                                                           
SOURCE   9 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  10 ORGANISM_COMMON: HUMAN;                                              
SOURCE  11 ORGANISM_TAXID: 9606;                                                
SOURCE  12 GENE: PKIA, PKIA PRKACN1, PRKACN1;                                   
SOURCE  13 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  14 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    SER/THR KINASE, PHOSPHORYL TRANSFER, NUCLEOTIDE, HYDROLASE-HYDROLASE  
KEYWDS   2 INHIBITOR COMPLEX                                                    
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.DAS,A.Y.KOVALEVSKY,O.GERLITS,P.LANGAN,W.T.HELLER,M.KESHWANI,        
AUTHOR   2 S.TAYLOR                                                             
REVDAT   1   28-MAY-14 4O21    0                                                
JRNL        AUTH   O.GERLITS,A.DAS,M.M.KESHWANI,S.TAYLOR,M.J.WALTMAN,P.LANGAN,  
JRNL        AUTH 2 W.T.HELLER,A.KOVALEVSKY                                      
JRNL        TITL   METAL-FREE CAMP-DEPENDENT PROTEIN KINASE CAN CATALYZE        
JRNL        TITL 2 PHOSPHORYL TRANSFER.                                         
JRNL        REF    BIOCHEMISTRY                  V.  53  3179 2014              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   24786636                                                     
JRNL        DOI    10.1021/BI5000965                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.95 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: DEV_1370)                     
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-                     
REMARK   3               : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO,              
REMARK   3               : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL            
REMARK   3               : MORIARTY,REETAL PAI,RANDY READ,JANE                  
REMARK   3               : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM             
REMARK   3               : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH,             
REMARK   3               : LAURENT STORONI,TOM TERWILLIGER,PETER                
REMARK   3               : ZWART                                                
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.95                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 37.12                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 84.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 27971                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.170                           
REMARK   3   R VALUE            (WORKING SET) : 0.167                           
REMARK   3   FREE R VALUE                     : 0.215                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 6.860                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1919                            
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 37.1304 -  4.6970    1.00     2347   172  0.1689 0.2007        
REMARK   3     2  4.6970 -  3.7293    1.00     2255   165  0.1400 0.1828        
REMARK   3     3  3.7293 -  3.2582    0.99     2206   161  0.1513 0.2143        
REMARK   3     4  3.2582 -  2.9604    0.98     2155   160  0.1661 0.2053        
REMARK   3     5  2.9604 -  2.7483    0.98     2154   159  0.1854 0.2655        
REMARK   3     6  2.7483 -  2.5863    0.97     2101   154  0.1834 0.2371        
REMARK   3     7  2.5863 -  2.4568    0.95     2073   156  0.1787 0.2136        
REMARK   3     8  2.4568 -  2.3499    0.96     2088   156  0.1803 0.2465        
REMARK   3     9  2.3499 -  2.2595    0.93     2033   152  0.1790 0.2034        
REMARK   3    10  2.2595 -  2.1815    0.90     1931   139  0.1732 0.2310        
REMARK   3    11  2.1815 -  2.1133    0.78     1703   123  0.1843 0.2226        
REMARK   3    12  2.1133 -  2.0529    0.60     1297    96  0.1698 0.2172        
REMARK   3    13  2.0529 -  1.9988    0.46      991    74  0.1839 0.2382        
REMARK   3    14  1.9988 -  1.9501    0.33      718    52  0.1949 0.2312        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : FLAT BULK SOLVENT MODEL                       
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)     : 0.130            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 20.680           
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      :  0.005           3072                                  
REMARK   3   ANGLE     :  0.941           4161                                  
REMARK   3   CHIRALITY :  0.063            429                                  
REMARK   3   PLANARITY :  0.004            524                                  
REMARK   3   DIHEDRAL  : 15.898           1175                                  
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 4O21 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-JAN-14.                  
REMARK 100 THE RCSB ID CODE IS RCSB083942.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 09-SEP-13                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU MICROMAX-007                
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : CU ANODE, CU-KA LINE.              
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS IV++                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-3000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-3000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 32471                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.950                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 40.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.5                               
REMARK 200  DATA REDUNDANCY                : NULL                               
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : NULL                               
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.95                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.02                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 96.8                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHENIX PHASER                                         
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 52.61                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.60                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 100 MM MES PH 6.5, 5 MM DTT, 15-20%      
REMARK 280  PEG 4000., VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 277K          
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       28.48100            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       48.94650            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       39.63000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       48.94650            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       28.48100            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       39.63000            
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: DIMERIC                           
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 2170 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 16140 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -2.0 KCAL/MOL                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, S                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     HIS A     9                                                      
REMARK 465     HIS A    10                                                      
REMARK 465     HIS A    11                                                      
REMARK 465     HIS A    12                                                      
REMARK 465     HIS A    13                                                      
REMARK 465     HIS A    14                                                      
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   O    HOH A   825     O    HOH S   631              2.17            
REMARK 500   O    HOH A   831     O    HOH A   878              2.18            
REMARK 500   O    SER A    53     O    HOH A   756              2.19            
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    ASN A  99      110.12   -160.74                                   
REMARK 500    ASP A 112     -159.99   -129.43                                   
REMARK 500    ASP A 166       35.32   -144.53                                   
REMARK 500    ASP A 184       83.75     70.53                                   
REMARK 500    ASN A 216     -158.56   -130.08                                   
REMARK 500    LYS A 319     -134.53    -82.35                                   
REMARK 500    HIS S 519     -125.62   -133.42                                   
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 ADP A 401                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4O22   RELATED DB: PDB                                   
DBREF  4O21 A   15   350  UNP    P05132   KAPCA_MOUSE     16    351             
DBREF  4O21 S  501   520  UNP    P61925   IPKA_HUMAN       6     25             
SEQADV 4O21 HIS A    9  UNP  P05132              EXPRESSION TAG                 
SEQADV 4O21 HIS A   10  UNP  P05132              EXPRESSION TAG                 
SEQADV 4O21 HIS A   11  UNP  P05132              EXPRESSION TAG                 
SEQADV 4O21 HIS A   12  UNP  P05132              EXPRESSION TAG                 
SEQADV 4O21 HIS A   13  UNP  P05132              EXPRESSION TAG                 
SEQADV 4O21 HIS A   14  UNP  P05132              EXPRESSION TAG                 
SEQADV 4O21 ALA S  516  UNP  P61925    ASN    21 ENGINEERED MUTATION            
SEQADV 4O21 2RX S  517  UNP  P61925    ALA    22 ENGINEERED MUTATION            
SEQRES   1 A  342  HIS HIS HIS HIS HIS HIS VAL LYS GLU PHE LEU ALA LYS          
SEQRES   2 A  342  ALA LYS GLU ASP PHE LEU LYS LYS TRP GLU THR PRO SER          
SEQRES   3 A  342  GLN ASN THR ALA GLN LEU ASP GLN PHE ASP ARG ILE LYS          
SEQRES   4 A  342  THR LEU GLY THR GLY SER PHE GLY ARG VAL MET LEU VAL          
SEQRES   5 A  342  LYS HIS LYS GLU SER GLY ASN HIS TYR ALA MET LYS ILE          
SEQRES   6 A  342  LEU ASP LYS GLN LYS VAL VAL LYS LEU LYS GLN ILE GLU          
SEQRES   7 A  342  HIS THR LEU ASN GLU LYS ARG ILE LEU GLN ALA VAL ASN          
SEQRES   8 A  342  PHE PRO PHE LEU VAL LYS LEU GLU PHE SER PHE LYS ASP          
SEQRES   9 A  342  ASN SER ASN LEU TYR MET VAL MET GLU TYR VAL ALA GLY          
SEQRES  10 A  342  GLY GLU MET PHE SER HIS LEU ARG ARG ILE GLY ARG PHE          
SEQRES  11 A  342  SEP GLU PRO HIS ALA ARG PHE TYR ALA ALA GLN ILE VAL          
SEQRES  12 A  342  LEU THR PHE GLU TYR LEU HIS SER LEU ASP LEU ILE TYR          
SEQRES  13 A  342  ARG ASP LEU LYS PRO GLU ASN LEU LEU ILE ASP GLN GLN          
SEQRES  14 A  342  GLY TYR ILE GLN VAL THR ASP PHE GLY PHE ALA LYS ARG          
SEQRES  15 A  342  VAL LYS GLY ARG THR TRP TPO LEU CYS GLY THR PRO GLU          
SEQRES  16 A  342  TYR LEU ALA PRO GLU ILE ILE LEU SER LYS GLY TYR ASN          
SEQRES  17 A  342  LYS ALA VAL ASP TRP TRP ALA LEU GLY VAL LEU ILE TYR          
SEQRES  18 A  342  GLU MET ALA ALA GLY TYR PRO PRO PHE PHE ALA ASP GLN          
SEQRES  19 A  342  PRO ILE GLN ILE TYR GLU LYS ILE VAL SER GLY LYS VAL          
SEQRES  20 A  342  ARG PHE PRO SER HIS PHE SER SER ASP LEU LYS ASP LEU          
SEQRES  21 A  342  LEU ARG ASN LEU LEU GLN VAL ASP LEU THR LYS ARG PHE          
SEQRES  22 A  342  GLY ASN LEU LYS ASN GLY VAL ASN ASP ILE LYS ASN HIS          
SEQRES  23 A  342  LYS TRP PHE ALA THR THR ASP TRP ILE ALA ILE TYR GLN          
SEQRES  24 A  342  ARG LYS VAL GLU ALA PRO PHE ILE PRO LYS PHE LYS GLY          
SEQRES  25 A  342  PRO GLY ASP THR SER ASN PHE ASP ASP TYR GLU GLU GLU          
SEQRES  26 A  342  GLU ILE ARG VAL SEP ILE ASN GLU LYS CYS GLY LYS GLU          
SEQRES  27 A  342  PHE THR GLU PHE                                              
SEQRES   1 S   20  THR THR TYR ALA ASP PHE ILE ALA SER GLY ARG THR GLY          
SEQRES   2 S   20  ARG ARG ALA 2RX ILE HIS ASP                                  
MODRES 4O21 SEP A  139  SER  PHOSPHOSERINE                                      
MODRES 4O21 TPO A  197  THR  PHOSPHOTHREONINE                                   
MODRES 4O21 SEP A  338  SER  PHOSPHOSERINE                                      
MODRES 4O21 2RX S  517  SER  O-THIOPHOSPHONO-L-SERINE                           
HET    SEP  A 139      10                                                       
HET    TPO  A 197      11                                                       
HET    SEP  A 338      10                                                       
HET    2RX  S 517      17                                                       
HET    ADP  A 401      27                                                       
HETNAM     SEP PHOSPHOSERINE                                                    
HETNAM     TPO PHOSPHOTHREONINE                                                 
HETNAM     2RX O-THIOPHOSPHONO-L-SERINE                                         
HETNAM     ADP ADENOSINE-5'-DIPHOSPHATE                                         
HETSYN     SEP PHOSPHONOSERINE                                                  
HETSYN     TPO PHOSPHONOTHREONINE                                               
FORMUL   1  SEP    2(C3 H8 N O6 P)                                              
FORMUL   1  TPO    C4 H10 N O6 P                                                
FORMUL   2  2RX    C3 H8 N O5 P S                                               
FORMUL   3  ADP    C10 H15 N5 O10 P2                                            
FORMUL   4  HOH   *421(H2 O)                                                    
HELIX    1   1 VAL A   15  THR A   32  1                                  18    
HELIX    2   2 GLN A   39  ASP A   41  5                                   3    
HELIX    3   3 LYS A   76  LEU A   82  1                                   7    
HELIX    4   4 GLN A   84  GLN A   96  1                                  13    
HELIX    5   5 GLU A  127  GLY A  136  1                                  10    
HELIX    6   6 SEP A  139  LEU A  160  1                                  22    
HELIX    7   7 LYS A  168  GLU A  170  5                                   3    
HELIX    8   8 THR A  201  LEU A  205  5                                   5    
HELIX    9   9 ALA A  206  LEU A  211  1                                   6    
HELIX   10  10 LYS A  217  GLY A  234  1                                  18    
HELIX   11  11 GLN A  242  GLY A  253  1                                  12    
HELIX   12  12 SER A  262  LEU A  273  1                                  12    
HELIX   13  13 VAL A  288  ASN A  293  1                                   6    
HELIX   14  14 HIS A  294  ALA A  298  5                                   5    
HELIX   15  15 ASP A  301  GLN A  307  1                                   7    
HELIX   16  16 THR S  502  ALA S  508  1                                   7    
SHEET    1   A 5 PHE A  43  GLY A  52  0                                        
SHEET    2   A 5 GLY A  55  HIS A  62 -1  O  LEU A  59   N  LYS A  47           
SHEET    3   A 5 HIS A  68  ASP A  75 -1  O  MET A  71   N  MET A  58           
SHEET    4   A 5 ASN A 115  GLU A 121 -1  O  LEU A 116   N  LEU A  74           
SHEET    5   A 5 LEU A 106  LYS A 111 -1  N  GLU A 107   O  VAL A 119           
SHEET    1   B 2 LEU A 162  ILE A 163  0                                        
SHEET    2   B 2 LYS A 189  ARG A 190 -1  O  LYS A 189   N  ILE A 163           
SHEET    1   C 2 LEU A 172  ILE A 174  0                                        
SHEET    2   C 2 ILE A 180  VAL A 182 -1  O  GLN A 181   N  LEU A 173           
LINK         C   PHE A 138                 N   SEP A 139     1555   1555  1.33  
LINK         C   SEP A 139                 N   GLU A 140     1555   1555  1.32  
LINK         C   TRP A 196                 N   TPO A 197     1555   1555  1.33  
LINK         C   TPO A 197                 N   LEU A 198     1555   1555  1.33  
LINK         C   VAL A 337                 N   SEP A 338     1555   1555  1.33  
LINK         C   SEP A 338                 N   ILE A 339     1555   1555  1.33  
LINK         C   2RX S 517                 N   ILE S 518     1555   1555  1.33  
LINK         C   ALA S 516                 N   2RX S 517     1555   1555  1.32  
SITE     1 AC1 21 GLY A  50  GLY A  52  PHE A  54  GLY A  55                    
SITE     2 AC1 21 VAL A  57  ALA A  70  LYS A  72  VAL A 104                    
SITE     3 AC1 21 MET A 120  GLU A 121  VAL A 123  GLU A 127                    
SITE     4 AC1 21 GLU A 170  LEU A 173  THR A 183  ASP A 184                    
SITE     5 AC1 21 PHE A 327  HOH A 671  HOH A 864  ARG S 514                    
SITE     6 AC1 21 2RX S 517                                                     
CRYST1   56.962   79.260   97.893  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      0.017556  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.012617  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010215        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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