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Database: PDB
Entry: 1APM
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HEADER    TRANSFERASE(PHOSPHOTRANSFERASE)         18-JAN-93   1APM              
TITLE     2.0 ANGSTROM REFINED CRYSTAL STRUCTURE OF THE CATALYTIC SUBUNIT OF    
TITLE    2 CAMP-DEPENDENT PROTEIN KINASE COMPLEXED WITH A PEPTIDE INHIBITOR AND 
TITLE    3 DETERGENT                                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CAMP-DEPENDENT PROTEIN KINASE;                             
COMPND   3 CHAIN: E;                                                            
COMPND   4 EC: 2.7.1.37;                                                        
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MOL_ID: 2;                                                           
COMPND   7 MOLECULE: PEPTIDE INHIBITOR PKI(5-24);                               
COMPND   8 CHAIN: I;                                                            
COMPND   9 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE   3 ORGANISM_COMMON: HOUSE MOUSE;                                        
SOURCE   4 ORGANISM_TAXID: 10090;                                               
SOURCE   5 MOL_ID: 2;                                                           
SOURCE   6 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE   7 ORGANISM_COMMON: HOUSE MOUSE;                                        
SOURCE   8 ORGANISM_TAXID: 10090                                                
KEYWDS    TRANSFERASE(PHOSPHOTRANSFERASE)                                       
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    D.R.KNIGHTON,S.M.BELL,J.ZHENG,L.F.TENEYCK,N.-H.XUONG,S.S.TAYLOR,      
AUTHOR   2 J.M.SOWADSKI                                                         
REVDAT   4   14-AUG-19 1APM    1       REMARK                                   
REVDAT   3   17-JUL-19 1APM    1       REMARK LINK                              
REVDAT   2   24-FEB-09 1APM    1       VERSN                                    
REVDAT   1   15-APR-93 1APM    0                                                
JRNL        AUTH   D.R.KNIGHTON,S.M.BELL,J.ZHENG,L.F.TEN EYCK,N.H.XUONG,        
JRNL        AUTH 2 S.S.TAYLOR,J.M.SOWADSKI                                      
JRNL        TITL   2.0 A REFINED CRYSTAL STRUCTURE OF THE CATALYTIC SUBUNIT OF  
JRNL        TITL 2 CAMP-DEPENDENT PROTEIN KINASE COMPLEXED WITH A PEPTIDE       
JRNL        TITL 3 INHIBITOR AND DETERGENT.                                     
JRNL        REF    ACTA CRYSTALLOGR.,SECT.D      V.  49   357 1993              
JRNL        REFN                   ISSN 0907-4449                               
JRNL        PMID   15299526                                                     
JRNL        DOI    10.1107/S0907444993000502                                    
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   J.ZHENG,D.R.KNIGHTON,L.F.TENEYCK,R.KARLSSON,N.-H.XUONG,      
REMARK   1  AUTH 2 S.S.TAYLOR,J.M.SOWADSKI                                      
REMARK   1  TITL   CRYSTAL STRUCTURE OF THE CATALYTIC SUBUNIT OF CAMP-DEPENDENT 
REMARK   1  TITL 2 PROTEIN KINASE COMPLEXED WITH MG/ATP AND PEPTIDE INHIBITOR   
REMARK   1  REF    BIOCHEMISTRY                  V.  32  2154 1993              
REMARK   1  REFN                   ISSN 0006-2960                               
REMARK   1 REFERENCE 2                                                          
REMARK   1  AUTH   D.R.KNIGHTON,J.ZHENG,L.F.TENEYCK,V.A.ASHFORD,N.-H.XUONG,     
REMARK   1  AUTH 2 S.S.TAYLOR,J.M.SOWADSKI                                      
REMARK   1  TITL   CRYSTAL STRUCTURE OF THE CATALYTIC SUBUNIT OF CYCLIC         
REMARK   1  TITL 2 ADENOSINE MONOPHOSPHATE-DEPENDENT PROTEIN KINASE             
REMARK   1  REF    SCIENCE                       V. 253   407 1991              
REMARK   1  REFN                   ISSN 0036-8075                               
REMARK   1 REFERENCE 3                                                          
REMARK   1  AUTH   D.R.KNIGHTON,J.ZHENG,L.F.TENEYCK,N.-H.XUONG,S.S.TAYLOR,      
REMARK   1  AUTH 2 J.M.SOWADSKI                                                 
REMARK   1  TITL   STRUCTURE OF A PEPTIDE INHIBITOR BOUND TO THE CATALYTIC      
REMARK   1  TITL 2 SUBUNIT OF CYCLIC ADENOSINE MONOPHOSPHATE-DEPENDENT PROTEIN  
REMARK   1  TITL 3 KINASE                                                       
REMARK   1  REF    SCIENCE                       V. 253   414 1991              
REMARK   1  REFN                   ISSN 0036-8075                               
REMARK   1 REFERENCE 4                                                          
REMARK   1  AUTH   L.W.SLICE,S.S.TAYLOR                                         
REMARK   1  TITL   EXPRESSION OF THE CATALYTIC SUBUNIT OF C/AMP-DEPENDENT       
REMARK   1  TITL 2 PROTEIN KINASE IN ESCHERICHIA COLI                           
REMARK   1  REF    J.BIOL.CHEM.                  V. 264 20940 1989              
REMARK   1  REFN                   ISSN 0021-9258                               
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.00 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : TNT                                                  
REMARK   3   AUTHORS     : TRONRUD,TEN EYCK,MATTHEWS                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 30.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : NULL                           
REMARK   3   NUMBER OF REFLECTIONS             : NULL                           
REMARK   3                                                                      
REMARK   3  USING DATA ABOVE SIGMA CUTOFF.                                      
REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            
REMARK   3   R VALUE     (WORKING + TEST SET) : NULL                            
REMARK   3   R VALUE            (WORKING SET) : 0.186                           
REMARK   3   FREE R VALUE                     : NULL                            
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
REMARK   3   FREE R VALUE TEST SET COUNT      : NULL                            
REMARK   3                                                                      
REMARK   3  USING ALL DATA, NO SIGMA CUTOFF.                                    
REMARK   3   R VALUE   (WORKING + TEST SET, NO CUTOFF) : NULL                   
REMARK   3   R VALUE          (WORKING SET, NO CUTOFF) : NULL                   
REMARK   3   FREE R VALUE                  (NO CUTOFF) : NULL                   
REMARK   3   FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL                   
REMARK   3   FREE R VALUE TEST SET COUNT   (NO CUTOFF) : NULL                   
REMARK   3   TOTAL NUMBER OF REFLECTIONS   (NO CUTOFF) : NULL                   
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2846                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 8                                       
REMARK   3   SOLVENT ATOMS            : 207                                     
REMARK   3                                                                      
REMARK   3  WILSON B VALUE (FROM FCALC, A**2) : NULL                            
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.    RMS    WEIGHT  COUNT           
REMARK   3   BOND LENGTHS                 (A) : NULL  ; NULL  ; NULL            
REMARK   3   BOND ANGLES            (DEGREES) : NULL  ; NULL  ; NULL            
REMARK   3   TORSION ANGLES         (DEGREES) : NULL  ; NULL  ; NULL            
REMARK   3   PSEUDOROTATION ANGLES  (DEGREES) : NULL  ; NULL  ; NULL            
REMARK   3   TRIGONAL CARBON PLANES       (A) : NULL  ; NULL  ; NULL            
REMARK   3   GENERAL PLANES               (A) : NULL  ; NULL  ; NULL            
REMARK   3   ISOTROPIC THERMAL FACTORS (A**2) : NULL  ; NULL  ; NULL            
REMARK   3   NON-BONDED CONTACTS          (A) : NULL  ; NULL  ; NULL            
REMARK   3                                                                      
REMARK   3  INCORRECT CHIRAL-CENTERS (COUNT) : NULL                             
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : NULL                                                 
REMARK   3   BSOL        : NULL                                                 
REMARK   3                                                                      
REMARK   3  RESTRAINT LIBRARIES.                                                
REMARK   3   STEREOCHEMISTRY : NULL                                             
REMARK   3   ISOTROPIC THERMAL FACTOR RESTRAINTS : NULL                         
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS:                                           
REMARK   3  RESIDUES E 51-E 55, E 319-E 322, AND I 23-I 24 HAVE WEAK            
REMARK   3  BACKBONE ELECTRON DENSITY.                                          
REMARK   4                                                                      
REMARK   4 1APM COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 100 THE DEPOSITION ID IS D_1000171101.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : NULL                               
REMARK 200  TEMPERATURE           (KELVIN) : NULL                               
REMARK 200  PH                             : NULL                               
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : NULL                               
REMARK 200  RADIATION SOURCE               : NULL                               
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : NULL                               
REMARK 200  WAVELENGTH OR RANGE        (A) : NULL                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : NULL                               
REMARK 200  DETECTOR MANUFACTURER          : NULL                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
REMARK 200  DATA SCALING SOFTWARE          : NULL                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : NULL                               
REMARK 200  RESOLUTION RANGE HIGH      (A) : NULL                               
REMARK 200  RESOLUTION RANGE LOW       (A) : NULL                               
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : NULL                               
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) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
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: NULL                                           
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         
REMARK 200 SOFTWARE USED: X-PLOR                                                
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 53.37                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.64                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL                                     
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       36.92000            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       40.50500            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       37.88000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       40.50500            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       36.92000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       37.88000            
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: 3000 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 15620 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 8.0 KCAL/MOL                          
REMARK 350 APPLY THE FOLLOWING TO CHAINS: E, I                                  
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     GLY E     1                                                      
REMARK 465     ASN E     2                                                      
REMARK 465     ALA E     3                                                      
REMARK 465     ALA E     4                                                      
REMARK 465     ALA E     5                                                      
REMARK 465     ALA E     6                                                      
REMARK 465     LYS E     7                                                      
REMARK 465     LYS E     8                                                      
REMARK 465     GLY E     9                                                      
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 E  12    CG   CD   OE1  NE2                                  
REMARK 470     LYS E  16    CG   CD   CE   NZ                                   
REMARK 470     GLU E  17    CG   CD   OE1  OE2                                  
REMARK 470     LYS E  21    CG   CD   CE   NZ                                   
REMARK 470     GLU E  24    CG   CD   OE1  OE2                                  
REMARK 470     ASP E  25    CG   OD1  OD2                                       
REMARK 470     LYS E  28    CE   NZ                                             
REMARK 470     SER E  34    OG                                                  
REMARK 470     GLN E  39    CG   CD   OE1  NE2                                  
REMARK 470     ASP E  41    CG   OD1  OD2                                       
REMARK 470     ARG E  45    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS E  63    CD   CE   NZ                                        
REMARK 470     GLU E  64    CG   CD   OE1  OE2                                  
REMARK 470     LYS E  78    CD   CE   NZ                                        
REMARK 470     LYS E  83    CD   CE   NZ                                        
REMARK 470     LYS E 105    CD   CE   NZ                                        
REMARK 470     GLU E 121    CG   CD   OE1  OE2                                  
REMARK 470     GLN E 176    CG   CD   OE1  NE2                                  
REMARK 470     GLN E 177    CG   CD   OE1  NE2                                  
REMARK 470     LYS E 213    CG   CD   CE   NZ                                   
REMARK 470     LYS E 217    CG   CD   CE   NZ                                   
REMARK 470     LYS E 249    CG   CD   CE   NZ                                   
REMARK 470     LYS E 254    CG   CD   CE   NZ                                   
REMARK 470     ARG E 256    CD   NE   CZ   NH1  NH2                             
REMARK 470     LYS E 266    CG   CD   CE   NZ                                   
REMARK 470     ARG E 270    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS E 279    CG   CD   CE   NZ                                   
REMARK 470     LYS E 285    CG   CD   CE   NZ                                   
REMARK 470     GLU E 311    CG   CD   OE1  OE2                                  
REMARK 470     LYS E 317    CG   CD   CE   NZ                                   
REMARK 470     LYS E 319    CG   CD   CE   NZ                                   
REMARK 470     GLU E 331    CG   CD   OE1  OE2                                  
REMARK 470     GLU E 333    CG   CD   OE1  OE2                                  
REMARK 470     GLU E 334    CG   CD   OE1  OE2                                  
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
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   RES CSSEQI ATM2   DEVIATION                     
REMARK 500    GLU E  13   CD    GLU E  13   OE1     0.076                       
REMARK 500    GLU E 140   CD    GLU E 140   OE2     0.074                       
REMARK 500    GLU E 230   CD    GLU E 230   OE1     0.068                       
REMARK 500    GLU E 341   CD    GLU E 341   OE2     0.067                       
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    ASP E  44   CB  -  CG  -  OD2 ANGL. DEV. =  -5.9 DEGREES          
REMARK 500    VAL E  60   CA  -  CB  -  CG2 ANGL. DEV. =   9.4 DEGREES          
REMARK 500    ASP E  75   CB  -  CG  -  OD1 ANGL. DEV. =  -5.8 DEGREES          
REMARK 500    ASP E  75   CB  -  CG  -  OD2 ANGL. DEV. =   5.4 DEGREES          
REMARK 500    ASP E 112   CB  -  CG  -  OD2 ANGL. DEV. =  -7.3 DEGREES          
REMARK 500    ARG E 134   NE  -  CZ  -  NH1 ANGL. DEV. =   4.7 DEGREES          
REMARK 500    ARG E 134   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.3 DEGREES          
REMARK 500    ASP E 161   CB  -  CG  -  OD1 ANGL. DEV. =  -6.9 DEGREES          
REMARK 500    ASP E 161   CB  -  CG  -  OD2 ANGL. DEV. =   5.7 DEGREES          
REMARK 500    ASP E 184   CB  -  CG  -  OD2 ANGL. DEV. =   6.2 DEGREES          
REMARK 500    ASP E 220   CB  -  CG  -  OD1 ANGL. DEV. =   6.9 DEGREES          
REMARK 500    ASP E 220   CB  -  CG  -  OD2 ANGL. DEV. =  -7.3 DEGREES          
REMARK 500    TYR E 247   CB  -  CG  -  CD2 ANGL. DEV. =  -4.1 DEGREES          
REMARK 500    ASP E 264   CB  -  CG  -  OD1 ANGL. DEV. =  -6.2 DEGREES          
REMARK 500    ASP E 267   CB  -  CG  -  OD1 ANGL. DEV. =   6.7 DEGREES          
REMARK 500    ASP E 267   CB  -  CG  -  OD2 ANGL. DEV. =  -7.1 DEGREES          
REMARK 500    ASP E 290   CB  -  CG  -  OD1 ANGL. DEV. =  -5.6 DEGREES          
REMARK 500    ASP E 301   CB  -  CG  -  OD2 ANGL. DEV. =   6.0 DEGREES          
REMARK 500    ASP E 323   CB  -  CG  -  OD1 ANGL. DEV. =  -7.1 DEGREES          
REMARK 500    ASP E 329   CB  -  CG  -  OD1 ANGL. DEV. =  -5.9 DEGREES          
REMARK 500    ASP I  24   CB  -  CG  -  OD1 ANGL. DEV. =   5.8 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    ILE E  46      -62.66    -93.81                                   
REMARK 500    ASN E  99      101.93   -166.19                                   
REMARK 500    ARG E 165       -2.38     71.67                                   
REMARK 500    LYS E 168      149.32    178.15                                   
REMARK 500    ASP E 184       88.79     62.58                                   
REMARK 500    ASN E 216     -162.25   -128.97                                   
REMARK 500    LEU E 273       41.26    -85.27                                   
REMARK 500    HIS I  23      -23.40   -147.95                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 600                                                                      
REMARK 600 HETEROGEN                                                            
REMARK 600                                                                      
REMARK 600 INHIBITOR RESIDUE NUMBERING CORRESPONDS TO NUMBERS FROM              
REMARK 600 THE SEQUENCE OF THE LARGER NATURALLY OCCURRING PKI PROTEIN           
REMARK 600 OF WHICH THE INHIBITOR IS A SYNTHETIC FRAGMENT.                      
REMARK 600                                                                      
REMARK 600 THE MODEL HAS AN N-OCTANE RESIDUE (OCT) THAT IS USED TO              
REMARK 600 MODEL THE THE ORDERED PART OF A MEGA-8 (OCTANOYL-N-                  
REMARK 600 METHYLGLUCAMIDE) DETERGENT MOLECULE OBSERVED NEAR THE                
REMARK 600 N-TERMINAL HELIX.                                                    
DBREF  1APM E    1   350  UNP    P05132   KAPCA_MOUSE      1    350             
DBREF  1APM I    5    24  UNP    P63248   IPKA_MOUSE       5     24             
SEQADV 1APM ALA E  139  UNP  P05132    SER   139 ENGINEERED                     
SEQRES   1 E  350  GLY ASN ALA ALA ALA ALA LYS LYS GLY SEP GLU GLN GLU          
SEQRES   2 E  350  SER VAL LYS GLU PHE LEU ALA LYS ALA LYS GLU ASP PHE          
SEQRES   3 E  350  LEU LYS LYS TRP GLU THR PRO SER GLN ASN THR ALA GLN          
SEQRES   4 E  350  LEU ASP GLN PHE ASP ARG ILE LYS THR LEU GLY THR GLY          
SEQRES   5 E  350  SER PHE GLY ARG VAL MET LEU VAL LYS HIS LYS GLU SER          
SEQRES   6 E  350  GLY ASN HIS TYR ALA MET LYS ILE LEU ASP LYS GLN LYS          
SEQRES   7 E  350  VAL VAL LYS LEU LYS GLN ILE GLU HIS THR LEU ASN GLU          
SEQRES   8 E  350  LYS ARG ILE LEU GLN ALA VAL ASN PHE PRO PHE LEU VAL          
SEQRES   9 E  350  LYS LEU GLU PHE SER PHE LYS ASP ASN SER ASN LEU TYR          
SEQRES  10 E  350  MET VAL MET GLU TYR VAL ALA GLY GLY GLU MET PHE SER          
SEQRES  11 E  350  HIS LEU ARG ARG ILE GLY ARG PHE ALA GLU PRO HIS ALA          
SEQRES  12 E  350  ARG PHE TYR ALA ALA GLN ILE VAL LEU THR PHE GLU TYR          
SEQRES  13 E  350  LEU HIS SER LEU ASP LEU ILE TYR ARG ASP LEU LYS PRO          
SEQRES  14 E  350  GLU ASN LEU LEU ILE ASP GLN GLN GLY TYR ILE GLN VAL          
SEQRES  15 E  350  THR ASP PHE GLY PHE ALA LYS ARG VAL LYS GLY ARG THR          
SEQRES  16 E  350  TRP TPO LEU CYS GLY THR PRO GLU TYR LEU ALA PRO GLU          
SEQRES  17 E  350  ILE ILE LEU SER LYS GLY TYR ASN LYS ALA VAL ASP TRP          
SEQRES  18 E  350  TRP ALA LEU GLY VAL LEU ILE TYR GLU MET ALA ALA GLY          
SEQRES  19 E  350  TYR PRO PRO PHE PHE ALA ASP GLN PRO ILE GLN ILE TYR          
SEQRES  20 E  350  GLU LYS ILE VAL SER GLY LYS VAL ARG PHE PRO SER HIS          
SEQRES  21 E  350  PHE SER SER ASP LEU LYS ASP LEU LEU ARG ASN LEU LEU          
SEQRES  22 E  350  GLN VAL ASP LEU THR LYS ARG PHE GLY ASN LEU LYS ASN          
SEQRES  23 E  350  GLY VAL ASN ASP ILE LYS ASN HIS LYS TRP PHE ALA THR          
SEQRES  24 E  350  THR ASP TRP ILE ALA ILE TYR GLN ARG LYS VAL GLU ALA          
SEQRES  25 E  350  PRO PHE ILE PRO LYS PHE LYS GLY PRO GLY ASP THR SER          
SEQRES  26 E  350  ASN PHE ASP ASP TYR GLU GLU GLU GLU ILE ARG VAL SEP          
SEQRES  27 E  350  ILE ASN GLU LYS CYS GLY LYS GLU PHE THR GLU PHE              
SEQRES   1 I   20  THR THR TYR ALA ASP PHE ILE ALA SER GLY ARG THR GLY          
SEQRES   2 I   20  ARG ARG ASN ALA ILE HIS ASP                                  
MODRES 1APM SEP E   10  SER  PHOSPHOSERINE                                      
MODRES 1APM TPO E  197  THR  PHOSPHOTHREONINE                                   
MODRES 1APM SEP E  338  SER  PHOSPHOSERINE                                      
HET    SEP  E  10      10                                                       
HET    TPO  E 197      11                                                       
HET    SEP  E 338      10                                                       
HET    OCT  E 354       8                                                       
HETNAM     SEP PHOSPHOSERINE                                                    
HETNAM     TPO PHOSPHOTHREONINE                                                 
HETNAM     OCT N-OCTANE                                                         
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  OCT    C8 H18                                                       
FORMUL   4  HOH   *207(H2 O)                                                    
HELIX    1   A GLU E   11  GLU E   31  1                                  21    
HELIX    2  AB LEU E   40  GLN E   42  5NOT NOTED IN REF 2                 3    
HELIX    3   B LYS E   76  LYS E   81  1                                   6    
HELIX    4   C ILE E   85  ALA E   97  1                                  13    
HELIX    5   D MET E  128  ILE E  135  1                                   8    
HELIX    6   E GLU E  140  SER E  159  1                                  20    
HELIX    7 EF0 PRO E  169  ASN E  171  5NOT NOTED IN REF 2                 3    
HELIX    8 EF1 PRO E  202  TYR E  204  5NOT NOTED IN REF 2                 3    
HELIX    9 EF2 PRO E  207  ILE E  210  1NOT NOTED IN REF 2                 4    
HELIX   10   F ALA E  218  ALA E  233  1                                  16    
HELIX   11   G PRO E  243  SER E  252  1                                  10    
HELIX   12   H SER E  263  LEU E  272  1                                  10    
HELIX   13   I ASN E  289  LYS E  292  1                                   4    
HELIX   14  IJ LYS E  295  PHE E  297  5NOT NOTED IN REF 2                 3    
HELIX   15   J TRP E  302  GLN E  307  1                                   6    
HELIX   16  IA THR I    6  ALA I   12  1INHIBITOR N-TERMINAL HELIX         7    
SHEET    1   A 5 PHE E  43  THR E  51  0                                        
SHEET    2   A 5 GLY E  55  HIS E  62 -1                                        
SHEET    3   A 5 HIS E  68  ASP E  75 -1                                        
SHEET    4   A 5 ASN E 115  GLU E 121 -1                                        
SHEET    5   A 5 LEU E 106  LYS E 111 -1                                        
SHEET    1   B 2 LEU E 162  ILE E 163  0                                        
SHEET    2   B 2 LEU E 172  ILE E 174 -1                                        
SHEET    1   C 2 ILE E 180  VAL E 182  0                                        
SHEET    2   C 2 LYS E 189  ARG E 190 -1                                        
LINK         C   SEP E  10                 N   GLU E  11     1555   1555  1.34  
LINK         C   TRP E 196                 N   TPO E 197     1555   1555  1.31  
LINK         C   TPO E 197                 N   LEU E 198     1555   1555  1.32  
LINK         C   VAL E 337                 N   SEP E 338     1555   1555  1.33  
LINK         C   SEP E 338                 N   ILE E 339     1555   1555  1.34  
CRYST1   73.840   75.760   81.010  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      0.013543  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013200  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.012344        0.00000                         
HETATM    1  N   SEP E  10      -7.153 -20.816 -14.915  1.00 36.59           N  
HETATM    2  CA  SEP E  10      -8.344 -20.050 -14.482  1.00 34.88           C  
HETATM    3  CB  SEP E  10      -9.516 -20.906 -13.949  1.00100.00           C  
HETATM    4  OG  SEP E  10     -10.760 -20.216 -14.040  1.00100.00           O  
HETATM    5  C   SEP E  10      -7.992 -18.823 -13.599  1.00 43.48           C  
HETATM    6  O   SEP E  10      -8.385 -17.670 -13.880  1.00 46.16           O  
HETATM    7  P   SEP E  10     -12.192 -20.937 -13.799  1.00100.00           P  
HETATM    8  O1P SEP E  10     -12.854 -20.167 -12.708  1.00100.00           O  
HETATM    9  O2P SEP E  10     -12.444 -21.872 -14.958  1.00 51.82           O  
HETATM   10  O3P SEP E  10     -12.129 -21.747 -12.565  1.00100.00           O  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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