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Database: PDB
Entry: 3X2U
LinkDB: 3X2U
Original site: 3X2U 
HEADER    TRANSFERASE/PEPTIDE                     02-JAN-15   3X2U              
TITLE     MICHAELIS-LIKE INITIAL COMPLEX OF CAMP-DEPENDENT PROTEIN KINASE       
TITLE    2 CATALYTIC SUBUNIT.                                                   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA;     
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: PKA C-ALPHA;                                                
COMPND   5 EC: 2.7.11.11;                                                       
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MOL_ID: 2;                                                           
COMPND   8 MOLECULE: SUBSTRATE PEPTIDE;                                         
COMPND   9 CHAIN: S;                                                            
COMPND  10 ENGINEERED: 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;                                                 
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);                                
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET28A;                                   
SOURCE  11 MOL_ID: 2;                                                           
SOURCE  12 SYNTHETIC: YES;                                                      
SOURCE  13 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;                            
SOURCE  14 ORGANISM_TAXID: 32630;                                               
SOURCE  15 OTHER_DETAILS: PEPTIDE CHEMICAL SYNTHESIS                            
KEYWDS    MICHAELIS-LIKE COMPLEX, PROTEIN-SUBSTRATE, PKAC-ATPMG2 TERNARY,       
KEYWDS   2 SER/THR KINASE, ATP BINDING, PHOSPHORYLATION, TRANSFERASE-PEPTIDE    
KEYWDS   3 COMPLEX                                                              
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    A.DAS,P.LANGAN,O.GERLITS,A.Y.KOVALEVSKY,W.T.HELLER                    
REVDAT   1   16-DEC-15 3X2U    0                                                
JRNL        AUTH   A.DAS,O.GERLITS,J.M.PARKS,P.LANGAN,A.KOVALEVSKY,W.T.HELLER   
JRNL        TITL   PROTEIN KINASE A CATALYTIC SUBUNIT PRIMED FOR ACTION:        
JRNL        TITL 2 TIME-LAPSE CRYSTALLOGRAPHY OF MICHAELIS COMPLEX FORMATION.   
JRNL        REF    STRUCTURE                     V.  23  2331 2015              
JRNL        REFN                   ISSN 0969-2126                               
JRNL        PMID   26585512                                                     
JRNL        DOI    10.1016/J.STR.2015.10.005                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.40 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE: 1.9_1692)                     
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) : 2.40                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 39.95                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.340                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 99.6                           
REMARK   3   NUMBER OF REFLECTIONS             : 17258                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.202                           
REMARK   3   R VALUE            (WORKING SET) : 0.200                           
REMARK   3   FREE R VALUE                     : 0.239                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.980                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 860                             
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 39.9605 -  4.3596    0.99     2866   154  0.1658 0.1888        
REMARK   3     2  4.3596 -  3.4609    0.99     2711   148  0.1718 0.2088        
REMARK   3     3  3.4609 -  3.0236    1.00     2739   138  0.2186 0.2631        
REMARK   3     4  3.0236 -  2.7472    1.00     2705   139  0.2522 0.3454        
REMARK   3     5  2.7472 -  2.5504    1.00     2690   141  0.2849 0.3417        
REMARK   3     6  2.5504 -  2.4000    1.00     2687   140  0.2868 0.3216        
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)     : 0.220            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 26.880           
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      :  0.022           3115                                  
REMARK   3   ANGLE     :  1.217           4206                                  
REMARK   3   CHIRALITY :  0.042            436                                  
REMARK   3   PLANARITY :  0.007            533                                  
REMARK   3   DIHEDRAL  : 16.678           1182                                  
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 3X2U COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 15-JAN-15.                  
REMARK 100 THE RCSB ID CODE IS RCSB097108.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 29-MAR-14                          
REMARK 200  TEMPERATURE           (KELVIN) : 100.0                              
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 19-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9798                             
REMARK 200  MONOCHROMATOR                  : ROSENBAUM-ROCK HIGH-RESOLUTION     
REMARK 200                                   SI(111) DOUBLE-CRYSTAL             
REMARK 200                                   MONOCHROMATOR. LN2 COOLED FIRST    
REMARK 200                                   CRYSTAL, SAGITTAL FOCUSING 2ND     
REMARK 200                                   CRYSTAL.                           
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XDS                                
REMARK 200  DATA SCALING SOFTWARE          : XDS                                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 17258                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.400                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 39.960                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 99.6                               
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) : 2.40                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.46                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 97.5                               
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                                                
REMARK 200 STARTING MODEL: PDB ENTRY 4O22                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 49.50                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.44                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 100MM MES PH 6.5, 5MM DTT, 15-20% PEG    
REMARK 280  3350, 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       35.83000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       39.95500            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       37.34000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       39.95500            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       35.83000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       37.34000            
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: 3130 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 16100 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -26.0 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    -6                                                      
REMARK 465     HIS A    -5                                                      
REMARK 465     HIS A    -4                                                      
REMARK 465     HIS A    -3                                                      
REMARK 465     HIS A    -2                                                      
REMARK 465     HIS A    -1                                                      
REMARK 465     MET A     0                                                      
REMARK 465     GLY A     1                                                      
REMARK 465     ASN A     2                                                      
REMARK 465     ALA A     3                                                      
REMARK 465     ALA A     4                                                      
REMARK 465     ALA A     5                                                      
REMARK 465     ALA A     6                                                      
REMARK 465     LYS A     7                                                      
REMARK 465     LYS A     8                                                      
REMARK 465     GLY A     9                                                      
REMARK 465     SER A    10                                                      
REMARK 465     GLU A    11                                                      
REMARK 470                                                                      
REMARK 470 MISSING ATOM                                                         
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;           
REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;          
REMARK 470 I=INSERTION CODE):                                                   
REMARK 470   M RES CSSEQI  ATOMS                                                
REMARK 470     GLN A  12    CG   CD   OE1  NE2                                  
REMARK 470     GLU A  13    CG   CD   OE1  OE2                                  
REMARK 470     SER A  14    OG                                                  
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   NH2  ARG A   144     O    HOH A   728              1.90            
REMARK 500   O    HOH A   713     O    HOH A   714              2.17            
REMARK 500   O    HOH A   716     O    HOH A   717              2.17            
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    GLU A  13      -45.78   -142.73                                   
REMARK 500    ILE A  46      -54.00   -120.61                                   
REMARK 500    ASP A 112     -160.53   -129.09                                   
REMARK 500    ASP A 166       46.21   -153.39                                   
REMARK 500    ASP A 184       87.70     59.36                                   
REMARK 500    ALA A 240     -165.81   -162.85                                   
REMARK 500    LEU A 273       41.86    -84.07                                   
REMARK 500    VAL A 310      172.10    -59.62                                   
REMARK 500    LYS A 319       37.16   -157.03                                   
REMARK 500    GLU A 334      163.57    -38.89                                   
REMARK 500    HIS S 623      131.74   -171.06                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A 660        DISTANCE =  6.40 ANGSTROMS                       
REMARK 525    HOH A 731        DISTANCE =  8.12 ANGSTROMS                       
REMARK 525    HOH A 758        DISTANCE =  5.19 ANGSTROMS                       
REMARK 525    HOH A 767        DISTANCE =  5.42 ANGSTROMS                       
REMARK 525    HOH A 769        DISTANCE =  7.68 ANGSTROMS                       
REMARK 525    HOH A 770        DISTANCE =  7.76 ANGSTROMS                       
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG A 502  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ATP A 501   O3G                                                    
REMARK 620 2 ASP A 184   OD2 114.3                                              
REMARK 620 3 HOH A 649   O    89.3  94.8                                        
REMARK 620 4 ATP A 501   O1B  77.8 110.8 154.2                                  
REMARK 620 5 ASP A 184   OD1 173.8  59.6  92.4 102.9                            
REMARK 620 6 ATP A 501   O2G  58.5  56.1  88.3 103.1 115.5                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG A 503  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ATP A 501   O2A                                                    
REMARK 620 2 ATP A 501   O2G 116.0                                              
REMARK 620 3 ASN A 171   OD1 103.6 133.0                                        
REMARK 620 4 HOH A 607   O    87.7 140.5  60.5                                  
REMARK 620 5 ASP A 184   OD2  77.5  62.0 106.3 157.5                            
REMARK 620 6 ATP A 501   O3B  64.6  58.7 167.8 113.8  75.1                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ATP A 501                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 502                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 503                  
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3X2V   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3X2W   RELATED DB: PDB                                   
DBREF  3X2U A    0   350  UNP    P05132   KAPCA_MOUSE      1    351             
DBREF  3X2U S  605   624  PDB    3X2U     3X2U           605    624             
SEQADV 3X2U HIS A   -6  UNP  P05132              EXPRESSION TAG                 
SEQADV 3X2U HIS A   -5  UNP  P05132              EXPRESSION TAG                 
SEQADV 3X2U HIS A   -4  UNP  P05132              EXPRESSION TAG                 
SEQADV 3X2U HIS A   -3  UNP  P05132              EXPRESSION TAG                 
SEQADV 3X2U HIS A   -2  UNP  P05132              EXPRESSION TAG                 
SEQADV 3X2U HIS A   -1  UNP  P05132              EXPRESSION TAG                 
SEQRES   1 A  357  HIS HIS HIS HIS HIS HIS MET GLY ASN ALA ALA ALA ALA          
SEQRES   2 A  357  LYS LYS GLY SER GLU GLN GLU SER VAL LYS GLU PHE LEU          
SEQRES   3 A  357  ALA LYS ALA LYS GLU ASP PHE LEU LYS LYS TRP GLU THR          
SEQRES   4 A  357  PRO SER GLN ASN THR ALA GLN LEU ASP GLN PHE ASP ARG          
SEQRES   5 A  357  ILE LYS THR LEU GLY THR GLY SER PHE GLY ARG VAL MET          
SEQRES   6 A  357  LEU VAL LYS HIS LYS GLU SER GLY ASN HIS TYR ALA MET          
SEQRES   7 A  357  LYS ILE LEU ASP LYS GLN LYS VAL VAL LYS LEU LYS GLN          
SEQRES   8 A  357  ILE GLU HIS THR LEU ASN GLU LYS ARG ILE LEU GLN ALA          
SEQRES   9 A  357  VAL ASN PHE PRO PHE LEU VAL LYS LEU GLU PHE SER PHE          
SEQRES  10 A  357  LYS ASP ASN SER ASN LEU TYR MET VAL MET GLU TYR VAL          
SEQRES  11 A  357  ALA GLY GLY GLU MET PHE SER HIS LEU ARG ARG ILE GLY          
SEQRES  12 A  357  ARG PHE SEP GLU PRO HIS ALA ARG PHE TYR ALA ALA GLN          
SEQRES  13 A  357  ILE VAL LEU THR PHE GLU TYR LEU HIS SER LEU ASP LEU          
SEQRES  14 A  357  ILE TYR ARG ASP LEU LYS PRO GLU ASN LEU LEU ILE ASP          
SEQRES  15 A  357  GLN GLN GLY TYR ILE GLN VAL THR ASP PHE GLY PHE ALA          
SEQRES  16 A  357  LYS ARG VAL LYS GLY ARG THR TRP TPO LEU CYS GLY THR          
SEQRES  17 A  357  PRO GLU TYR LEU ALA PRO GLU ILE ILE LEU SER LYS GLY          
SEQRES  18 A  357  TYR ASN LYS ALA VAL ASP TRP TRP ALA LEU GLY VAL LEU          
SEQRES  19 A  357  ILE TYR GLU MET ALA ALA GLY TYR PRO PRO PHE PHE ALA          
SEQRES  20 A  357  ASP GLN PRO ILE GLN ILE TYR GLU LYS ILE VAL SER GLY          
SEQRES  21 A  357  LYS VAL ARG PHE PRO SER HIS PHE SER SER ASP LEU LYS          
SEQRES  22 A  357  ASP LEU LEU ARG ASN LEU LEU GLN VAL ASP LEU THR LYS          
SEQRES  23 A  357  ARG PHE GLY ASN LEU LYS ASN GLY VAL ASN ASP ILE LYS          
SEQRES  24 A  357  ASN HIS LYS TRP PHE ALA THR THR ASP TRP ILE ALA ILE          
SEQRES  25 A  357  TYR GLN ARG LYS VAL GLU ALA PRO PHE ILE PRO LYS PHE          
SEQRES  26 A  357  LYS GLY PRO GLY ASP THR SER ASN PHE ASP ASP TYR GLU          
SEQRES  27 A  357  GLU GLU GLU ILE ARG VAL SEP ILE ASN GLU LYS CYS GLY          
SEQRES  28 A  357  LYS GLU 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 SER ILE HIS ASP                                  
MODRES 3X2U SEP A  139  SER  PHOSPHOSERINE                                      
MODRES 3X2U TPO A  197  THR  PHOSPHOTHREONINE                                   
MODRES 3X2U SEP A  338  SER  PHOSPHOSERINE                                      
HET    SEP  A 139      10                                                       
HET    TPO  A 197      11                                                       
HET    SEP  A 338      10                                                       
HET    ATP  A 501      31                                                       
HET     MG  A 502       1                                                       
HET     MG  A 503       1                                                       
HETNAM     SEP PHOSPHOSERINE                                                    
HETNAM     TPO PHOSPHOTHREONINE                                                 
HETNAM     ATP ADENOSINE-5'-TRIPHOSPHATE                                        
HETNAM      MG MAGNESIUM ION                                                    
HETSYN     SEP PHOSPHONOSERINE                                                  
HETSYN     TPO PHOSPHONOTHREONINE                                               
FORMUL   1  SEP    2(C3 H8 N O6 P)                                              
FORMUL   1  TPO    C4 H10 N O6 P                                                
FORMUL   3  ATP    C10 H16 N5 O13 P3                                            
FORMUL   4   MG    2(MG 2+)                                                     
FORMUL   6  HOH   *197(H2 O)                                                    
HELIX    1   1 GLU A   13  THR A   32  1                                  20    
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  606  ALA S  612  1                                   7    
SHEET    1   A 5 PHE A  43  THR A  51  0                                        
SHEET    2   A 5 ARG A  56  HIS A  62 -1  O  LEU A  59   N  LYS A  47           
SHEET    3   A 5 HIS A  68  ASP A  75 -1  O  TYR A  69   N  VAL A  60           
SHEET    4   A 5 ASN A 115  GLU A 121 -1  O  MET A 120   N  ALA A  70           
SHEET    5   A 5 LEU A 106  LYS A 111 -1  N  PHE A 110   O  TYR A 117           
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           
SHEET    1   D 2 CYS A 199  GLY A 200  0                                        
SHEET    2   D 2 ILE S 622  HIS S 623 -1  O  ILE S 622   N  GLY A 200           
LINK         C   PHE A 138                 N   SEP A 139     1555   1555  1.33  
LINK         C   SEP A 139                 N   GLU A 140     1555   1555  1.33  
LINK         C   TRP A 196                 N   TPO A 197     1555   1555  1.32  
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         O3G ATP A 501                MG    MG A 502     1555   1555  1.86  
LINK         OD2 ASP A 184                MG    MG A 502     1555   1555  1.86  
LINK         O2A ATP A 501                MG    MG A 503     1555   1555  2.02  
LINK        MG    MG A 502                 O   HOH A 649     1555   1555  2.08  
LINK         O2G ATP A 501                MG    MG A 503     1555   1555  2.15  
LINK         O1B ATP A 501                MG    MG A 502     1555   1555  2.26  
LINK         OD1 ASN A 171                MG    MG A 503     1555   1555  2.27  
LINK        MG    MG A 503                 O   HOH A 607     1555   1555  2.33  
LINK         OD1 ASP A 184                MG    MG A 502     1555   1555  2.35  
LINK         OD2 ASP A 184                MG    MG A 503     1555   1555  2.48  
LINK         O3B ATP A 501                MG    MG A 503     1555   1555  2.65  
LINK         O2G ATP A 501                MG    MG A 502     1555   1555  2.88  
SITE     1 AC1 25 LEU A  49  THR A  51  GLY A  52  VAL A  57                    
SITE     2 AC1 25 ALA A  70  LYS A  72  VAL A 104  MET A 120                    
SITE     3 AC1 25 GLU A 121  TYR A 122  VAL A 123  GLU A 127                    
SITE     4 AC1 25 GLU A 170  ASN A 171  LEU A 173  THR A 183                    
SITE     5 AC1 25 ASP A 184  PHE A 327   MG A 502   MG A 503                    
SITE     6 AC1 25 HOH A 602  HOH A 607  HOH A 649  ARG S 618                    
SITE     7 AC1 25 SER S 621                                                     
SITE     1 AC2  3 ASP A 184  ATP A 501  HOH A 649                               
SITE     1 AC3  4 ASN A 171  ASP A 184  ATP A 501  HOH A 607                    
CRYST1   71.660   74.680   79.910  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      0.013955  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013390  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012514        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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