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Database: PDB
Entry: 4UJ1
LinkDB: 4UJ1
Original site: 4UJ1 
HEADER    TRANSFERASE/INHIBITOR                   07-APR-15   4UJ1              
TITLE     PROTEIN KINASE A IN COMPLEX WITH AN INHIBITOR                         
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: CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA;             
COMPND   9 CHAIN: B;                                                            
COMPND  10 FRAGMENT: UNP RESIDUES 6-25;                                         
COMPND  11 SYNONYM: PKI-ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR,         
COMPND  12 MUSCLE/BRAIN ISOFORM;                                                
COMPND  13 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   7 MOL_ID: 2;                                                           
SOURCE   8 SYNTHETIC: YES;                                                      
SOURCE   9 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  10 ORGANISM_COMMON: HUMAN;                                              
SOURCE  11 ORGANISM_TAXID: 9606                                                 
KEYWDS    TRANSFERASE-INHIBITOR COMPLEX, PROTEIN KINASE A                       
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    K.A.ALAM,R.A.ENGH                                                     
REVDAT   3   06-FEB-19 4UJ1    1       REMARK                                   
REVDAT   2   30-JAN-19 4UJ1    1       REMARK                                   
REVDAT   1   13-APR-16 4UJ1    0                                                
JRNL        AUTH   B.S.LAUBER,L.A.HARDEGGER,A.K.ASRAFUL,B.A.LUND,O.DUMELE,      
JRNL        AUTH 2 M.HARDER,B.KUHN,R.A.ENGH,F.DIEDERICH                         
JRNL        TITL   ADDRESSING THE GLYCINE-RICH LOOP OF PROTEIN KINASES BY A     
JRNL        TITL 2 MULTI-FACETTED INTERACTION NETWORK: INHIBITION OF PKA AND A  
JRNL        TITL 3 PKB MIMIC.                                                   
JRNL        REF    CHEMISTRY                     V.  22   211 2016              
JRNL        REFN                   ISSN 0947-6539                               
JRNL        PMID   26578105                                                     
JRNL        DOI    10.1002/CHEM.201503552                                       
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.77 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (PHENIX.REFINE)                               
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : ML                                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.77                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 40.12                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.360                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.5                           
REMARK   3   NUMBER OF REFLECTIONS             : 42971                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.168                           
REMARK   3   R VALUE            (WORKING SET) : 0.167                           
REMARK   3   FREE R VALUE                     : 0.201                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2149                            
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 40.1263 -  4.3589    1.00     2949   156  0.1648 0.1840        
REMARK   3     2  4.3589 -  3.4604    1.00     2816   148  0.1433 0.1666        
REMARK   3     3  3.4604 -  3.0231    1.00     2799   147  0.1625 0.1844        
REMARK   3     4  3.0231 -  2.7468    1.00     2774   146  0.1655 0.2106        
REMARK   3     5  2.7468 -  2.5500    1.00     2754   145  0.1702 0.2214        
REMARK   3     6  2.5500 -  2.3996    1.00     2751   145  0.1570 0.1782        
REMARK   3     7  2.3996 -  2.2795    1.00     2748   145  0.1574 0.2201        
REMARK   3     8  2.2795 -  2.1803    1.00     2746   144  0.1596 0.2162        
REMARK   3     9  2.1803 -  2.0963    1.00     2725   144  0.1627 0.2103        
REMARK   3    10  2.0963 -  2.0240    1.00     2743   144  0.1745 0.2122        
REMARK   3    11  2.0240 -  1.9607    1.00     2703   142  0.1925 0.2720        
REMARK   3    12  1.9607 -  1.9047    1.00     2716   143  0.2093 0.2189        
REMARK   3    13  1.9047 -  1.8545    0.99     2687   142  0.2112 0.2935        
REMARK   3    14  1.8545 -  1.8093    0.97     2642   139  0.2335 0.2907        
REMARK   3    15  1.8093 -  1.7682    0.83     2269   119  0.2487 0.2663        
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)     : 0.180            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 20.270           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 23.31                          
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      :  0.020           3047                                  
REMARK   3   ANGLE     :  1.759           4116                                  
REMARK   3   CHIRALITY :  0.162            430                                  
REMARK   3   PLANARITY :  0.009            522                                  
REMARK   3   DIHEDRAL  : 15.505           1143                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 7                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 14 THROUGH 54 )                   
REMARK   3    ORIGIN FOR THE GROUP (A): -35.4397  10.9116  -9.1977              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2053 T22:   0.3113                                     
REMARK   3      T33:   0.2882 T12:   0.0203                                     
REMARK   3      T13:  -0.0727 T23:  -0.0077                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.3970 L22:   0.3808                                     
REMARK   3      L33:   0.4594 L12:  -0.0016                                     
REMARK   3      L13:  -0.2265 L23:  -0.3538                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0627 S12:  -0.0636 S13:  -0.0539                       
REMARK   3      S21:  -0.1351 S22:   0.0032 S23:   0.1420                       
REMARK   3      S31:  -0.0029 S32:  -0.4561 S33:   0.1243                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 55 THROUGH 81 )                   
REMARK   3    ORIGIN FOR THE GROUP (A): -30.0269  19.7686  -0.0012              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0654 T22:   0.2167                                     
REMARK   3      T33:   0.2011 T12:   0.0245                                     
REMARK   3      T13:   0.0218 T23:  -0.0120                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.1862 L22:   0.1267                                     
REMARK   3      L33:   1.0218 L12:  -0.0799                                     
REMARK   3      L13:  -0.2761 L23:  -0.3232                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0277 S12:  -0.1616 S13:   0.1744                       
REMARK   3      S21:   0.1337 S22:   0.1236 S23:  -0.0384                       
REMARK   3      S31:  -0.2855 S32:  -0.1749 S33:  -0.0114                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 82 THROUGH 139 )                  
REMARK   3    ORIGIN FOR THE GROUP (A): -29.3967   8.9297  -2.1578              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0817 T22:   0.1764                                     
REMARK   3      T33:   0.1556 T12:  -0.0088                                     
REMARK   3      T13:  -0.0065 T23:  -0.0186                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.4919 L22:   0.7085                                     
REMARK   3      L33:   0.7386 L12:  -0.3732                                     
REMARK   3      L13:   0.0547 L23:   0.3006                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0320 S12:  -0.0637 S13:   0.0673                       
REMARK   3      S21:   0.0020 S22:   0.0337 S23:   0.0909                       
REMARK   3      S31:   0.0192 S32:  -0.2212 S33:  -0.0482                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 140 THROUGH 316 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -24.4364  -8.2199  -2.4533              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2050 T22:   0.1164                                     
REMARK   3      T33:   0.1176 T12:  -0.0242                                     
REMARK   3      T13:   0.0159 T23:  -0.0188                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.7538 L22:   1.2610                                     
REMARK   3      L33:   1.5600 L12:  -0.0793                                     
REMARK   3      L13:   0.3094 L23:  -0.4128                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0304 S12:   0.0059 S13:  -0.1380                       
REMARK   3      S21:  -0.0710 S22:  -0.0484 S23:   0.0229                       
REMARK   3      S31:   0.4653 S32:  -0.0064 S33:   0.0175                       
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    SELECTION: CHAIN 'A' AND (RESID 317 THROUGH 350 )                 
REMARK   3    ORIGIN FOR THE GROUP (A): -26.5317  20.2611   1.4408              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2630 T22:   0.2769                                     
REMARK   3      T33:   0.2664 T12:   0.0227                                     
REMARK   3      T13:  -0.0287 T23:  -0.0210                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.4013 L22:   0.6554                                     
REMARK   3      L33:   0.3112 L12:  -0.4851                                     
REMARK   3      L13:  -0.0950 L23:   0.0753                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0808 S12:  -0.1800 S13:   0.1724                       
REMARK   3      S21:   0.1734 S22:   0.0804 S23:  -0.1353                       
REMARK   3      S31:  -0.3172 S32:   0.0725 S33:  -0.0053                       
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 5 THROUGH 11 )                    
REMARK   3    ORIGIN FOR THE GROUP (A): -12.9417  -8.3161  16.0668              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2188 T22:   0.2410                                     
REMARK   3      T33:   0.1461 T12:   0.0107                                     
REMARK   3      T13:   0.0301 T23:  -0.0085                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.0059 L22:   0.0282                                     
REMARK   3      L33:   0.0192 L12:   0.0045                                     
REMARK   3      L13:   0.0104 L23:   0.0021                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0313 S12:   0.0440 S13:  -0.0487                       
REMARK   3      S21:   0.0369 S22:  -0.1820 S23:   0.0163                       
REMARK   3      S31:   0.0759 S32:   0.1263 S33:  -0.0000                       
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    SELECTION: CHAIN 'B' AND (RESID 12 THROUGH 24 )                   
REMARK   3    ORIGIN FOR THE GROUP (A): -13.6586   3.3718   4.1273              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2761 T22:   0.2435                                     
REMARK   3      T33:   0.1792 T12:  -0.0031                                     
REMARK   3      T13:  -0.0114 T23:   0.0110                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.2121 L22:   0.1931                                     
REMARK   3      L33:   0.4399 L12:   0.1062                                     
REMARK   3      L13:   0.0514 L23:   0.0547                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1077 S12:   0.2151 S13:   0.1961                       
REMARK   3      S21:  -0.3077 S22:  -0.0351 S23:  -0.1810                       
REMARK   3      S31:  -0.3320 S32:   0.4488 S33:  -0.0100                       
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 4UJ1 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 07-APR-15.                  
REMARK 100 THE DEPOSITION ID IS D_1290063553.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 19-OCT-13                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : BESSY                              
REMARK 200  BEAMLINE                       : 14.1                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9184                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : XDS                                
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 42975                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.770                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 40.120                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.6                               
REMARK 200  DATA REDUNDANCY                : 12.90                              
REMARK 200  R MERGE                    (I) : 0.10000                            
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 19.4800                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.77                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.83                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 87.2                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 10.10                              
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 3VQH                                       
REMARK 200                                                                      
REMARK 200 REMARK: NONE                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 51.81                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.55                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 10MG/ML PROTEIN, 25MM BISTRIS/MES        
REMARK 280  PH6.9, 50MM KCL, 1.5MM OCTANOYL-N-METHYLGLUCAMIDE, 1MM PROTEIN      
REMARK 280  KINASE INHIBITOR PEPTIDE, VAPOR DIFFUSION, HANGING DROP,            
REMARK 280  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       36.17800            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       40.11600            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       37.70450            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       40.11600            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       36.17800            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       37.70450            
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: 2380 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 16070 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -12.8 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     MET A     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 465     GLN A    12                                                      
REMARK 465     GLU A    13                                                      
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     LYS A 319    CG   CD   CE   NZ                                   
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  2077     O    HOH A  2157              2.05            
REMARK 500   O    HOH A  2259     O    HOH A  2260              2.07            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   NZ   LYS A    16     O    HOH A  2034     3444     2.01            
REMARK 500   O    HOH A  2213     O    HOH B  2015     2454     2.16            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ARG A 194   NE  -  CZ  -  NH1 ANGL. DEV. =  -4.0 DEGREES          
REMARK 500    ARG A 194   NE  -  CZ  -  NH2 ANGL. DEV. =   3.6 DEGREES          
REMARK 500    LEU A 227   CB  -  CG  -  CD2 ANGL. DEV. =  11.6 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    PHE A  54       -2.80     60.53                                   
REMARK 500    ASP A 166       44.08   -147.81                                   
REMARK 500    THR A 183     -163.80   -123.61                                   
REMARK 500    ASP A 184       70.56     61.68                                   
REMARK 500    ASN A 216     -157.86   -147.63                                   
REMARK 500    LEU A 273       47.45    -91.27                                   
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 A2052        DISTANCE =  6.64 ANGSTROMS                       
REMARK 525    HOH A2080        DISTANCE =  5.91 ANGSTROMS                       
REMARK 525    HOH A2081        DISTANCE =  5.82 ANGSTROMS                       
REMARK 525    HOH A3033        DISTANCE =  5.96 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NVX A 1351                
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MPD A 1352                
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4UJ2   RELATED DB: PDB                                   
REMARK 900 PKA INHIBITOR COMPLEX                                                
REMARK 900 RELATED ID: 4UJ9   RELATED DB: PDB                                   
REMARK 900 PROTEIN KINASE A IN COMPLEX WITH AN INHIBITOR                        
REMARK 900 RELATED ID: 4UJA   RELATED DB: PDB                                   
REMARK 900 PROTEIN KINASE A IN COMPLEX WITH AN INHIBITOR                        
REMARK 900 RELATED ID: 4UJB   RELATED DB: PDB                                   
REMARK 900 PROTEIN KINASE A IN COMPLEX WITH AN INHIBITOR                        
DBREF  4UJ1 A    0   350  UNP    P17612   KAPCA_HUMAN      1    351             
DBREF  4UJ1 B    5    24  UNP    P61925   IPKA_HUMAN       6     25             
SEQRES   1 A  351  MET GLY ASN ALA ALA ALA ALA LYS LYS GLY SER GLU GLN          
SEQRES   2 A  351  GLU SER VAL LYS GLU PHE LEU ALA LYS ALA LYS GLU ASP          
SEQRES   3 A  351  PHE LEU LYS LYS TRP GLU SER PRO ALA GLN ASN THR ALA          
SEQRES   4 A  351  HIS LEU ASP GLN PHE GLU ARG ILE LYS THR LEU GLY THR          
SEQRES   5 A  351  GLY SER PHE GLY ARG VAL MET LEU VAL LYS HIS LYS GLU          
SEQRES   6 A  351  THR GLY ASN HIS TYR ALA MET LYS ILE LEU ASP LYS GLN          
SEQRES   7 A  351  LYS VAL VAL LYS LEU LYS GLN ILE GLU HIS THR LEU ASN          
SEQRES   8 A  351  GLU LYS ARG ILE LEU GLN ALA VAL ASN PHE PRO PHE LEU          
SEQRES   9 A  351  VAL LYS LEU GLU PHE SER PHE LYS ASP ASN SER ASN LEU          
SEQRES  10 A  351  TYR MET VAL MET GLU TYR VAL PRO GLY GLY GLU MET PHE          
SEQRES  11 A  351  SER HIS LEU ARG ARG ILE GLY ARG PHE SER GLU PRO HIS          
SEQRES  12 A  351  ALA ARG PHE TYR ALA ALA GLN ILE VAL LEU THR PHE GLU          
SEQRES  13 A  351  TYR LEU HIS SER LEU ASP LEU ILE TYR ARG ASP LEU LYS          
SEQRES  14 A  351  PRO GLU ASN LEU LEU ILE ASP GLN GLN GLY TYR ILE GLN          
SEQRES  15 A  351  VAL THR ASP PHE GLY PHE ALA LYS ARG VAL LYS GLY ARG          
SEQRES  16 A  351  THR TRP TPO LEU CYS GLY THR PRO GLU TYR LEU ALA PRO          
SEQRES  17 A  351  GLU ILE ILE LEU SER LYS GLY TYR ASN LYS ALA VAL ASP          
SEQRES  18 A  351  TRP TRP ALA LEU GLY VAL LEU ILE TYR GLU MET ALA ALA          
SEQRES  19 A  351  GLY TYR PRO PRO PHE PHE ALA ASP GLN PRO ILE GLN ILE          
SEQRES  20 A  351  TYR GLU LYS ILE VAL SER GLY LYS VAL ARG PHE PRO SER          
SEQRES  21 A  351  HIS PHE SER SER ASP LEU LYS ASP LEU LEU ARG ASN LEU          
SEQRES  22 A  351  LEU GLN VAL ASP LEU THR LYS ARG PHE GLY ASN LEU LYS          
SEQRES  23 A  351  ASN GLY VAL ASN ASP ILE LYS ASN HIS LYS TRP PHE ALA          
SEQRES  24 A  351  THR THR ASP TRP ILE ALA ILE TYR GLN ARG LYS VAL GLU          
SEQRES  25 A  351  ALA PRO PHE ILE PRO LYS PHE LYS GLY PRO GLY ASP THR          
SEQRES  26 A  351  SER ASN PHE ASP ASP TYR GLU GLU GLU GLU ILE ARG VAL          
SEQRES  27 A  351  SEP ILE ASN GLU LYS CYS GLY LYS GLU PHE SER GLU PHE          
SEQRES   1 B   20  THR THR TYR ALA ASP PHE ILE ALA SER GLY ARG THR GLY          
SEQRES   2 B   20  ARG ARG ASN ALA ILE HIS ASP                                  
MODRES 4UJ1 TPO A  197  THR  PHOSPHOTHREONINE                                   
MODRES 4UJ1 SEP A  338  SER  PHOSPHOSERINE                                      
HET    TPO  A 197      11                                                       
HET    SEP  A 338      10                                                       
HET    NVX  A1351      25                                                       
HET    MPD  A1352       8                                                       
HETNAM     TPO PHOSPHOTHREONINE                                                 
HETNAM     SEP PHOSPHOSERINE                                                    
HETNAM     NVX 7-[(3S,4R)-4-(3-CHLOROPHENYL)CARBONYLPYRROLIDIN-3-YL]-           
HETNAM   2 NVX  3H-QUINAZOLIN-4-ONE                                             
HETNAM     MPD (4S)-2-METHYL-2,4-PENTANEDIOL                                    
HETSYN     TPO PHOSPHONOTHREONINE                                               
HETSYN     SEP PHOSPHONOSERINE                                                  
FORMUL   1  TPO    C4 H10 N O6 P                                                
FORMUL   1  SEP    C3 H8 N O6 P                                                 
FORMUL   3  NVX    C19 H16 CL N3 O2                                             
FORMUL   4  MPD    C6 H14 O2                                                    
FORMUL   5  HOH   *357(H2 O)                                                    
HELIX    1   1 SER A   14  SER A   32  1                                  19    
HELIX    2   2 HIS 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 SER 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  SER A  252  1                                  11    
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 B    5  ALA B   12  1                                   8    
SHEET    1  AA 5 PHE A  43  GLY A  52  0                                        
SHEET    2  AA 5 GLY A  55  HIS A  62 -1  O  GLY A  55   N  GLY A  52           
SHEET    3  AA 5 HIS A  68  ASP A  75 -1  O  TYR A  69   N  VAL A  60           
SHEET    4  AA 5 ASN A 115  GLU A 121 -1  O  LEU A 116   N  LEU A  74           
SHEET    5  AA 5 LEU A 106  LYS A 111 -1  N  GLU A 107   O  VAL A 119           
SHEET    1  AB 2 LEU A 162  ILE A 163  0                                        
SHEET    2  AB 2 LYS A 189  ARG A 190 -1  O  LYS A 189   N  ILE A 163           
SHEET    1  AC 2 LEU A 172  ILE A 174  0                                        
SHEET    2  AC 2 ILE A 180  VAL A 182 -1  O  GLN A 181   N  LEU A 173           
SHEET    1  AD 2 CYS A 199  GLY A 200  0                                        
SHEET    2  AD 2 ILE B  22  HIS B  23 -1  O  ILE B  22   N  GLY A 200           
LINK         C   TRP A 196                 N   TPO A 197     1555   1555  1.33  
LINK         C   TPO A 197                 N   LEU A 198     1555   1555  1.32  
LINK         C   VAL A 337                 N   SEP A 338     1555   1555  1.33  
LINK         C   SEP A 338                 N   ILE A 339     1555   1555  1.34  
SITE     1 AC1 16 GLY A  50  GLY A  55  ARG A  56  VAL A  57                    
SITE     2 AC1 16 ALA A  70  LYS A  72  GLU A 121  TYR A 122                    
SITE     3 AC1 16 VAL A 123  GLU A 127  GLU A 170  ASN A 171                    
SITE     4 AC1 16 LEU A 173  THR A 183  ASP A 184  HOH A2066                    
SITE     1 AC2  6 SER A 130  HIS A 131  ARG A 134  ASN A 326                    
SITE     2 AC2  6 PHE A 327  ASP A 328                                          
CRYST1   72.356   75.409   80.232  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      0.013821  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013261  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012464        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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