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Database: PDB
Entry: 1BX6
LinkDB: 1BX6
Original site: 1BX6 
HEADER    SERINE/THREONINE-PROTEIN KINASE         13-OCT-98   1BX6              
TITLE     CRYSTAL STRUCTURE OF THE POTENT NATURAL PRODUCT INHIBITOR             
TITLE    2 BALANOL IN COMPLEX WITH THE CATALYTIC SUBUNIT OF CAMP-               
TITLE    3 DEPENDENT PROTEIN KINASE                                             
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: CAMP-DEPENDENT PROTEIN KINASE;                             
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: CATALYTIC DOMAIN;                                          
COMPND   5 SYNONYM: CAPK OR PKA;                                                
COMPND   6 EC: 2.7.1.37;                                                        
COMPND   7 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 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    SERINE/THREONINE-PROTEIN KINASE, BALANOL, CONFORMATIONAL              
KEYWDS   2 CHANGES, INHIBITION, PROTEIN KINASE PKA, CRYSTAL STRUCTURE           
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    N.NARAYANA,N.-H.XUONG,L.F.TEN EYCK,S.S.TAYLOR                         
REVDAT   2   24-FEB-09 1BX6    1       VERSN                                    
REVDAT   1   27-APR-99 1BX6    0                                                
JRNL        AUTH   N.NARAYANA,T.C.DILLER,K.KOIDE,M.E.BUNNAGE,                   
JRNL        AUTH 2 K.C.NICOLAOU,L.L.BRUNTON,N.H.XUONG,L.F.TEN EYCK,             
JRNL        AUTH 3 S.S.TAYLOR                                                   
JRNL        TITL   CRYSTAL STRUCTURE OF THE POTENT NATURAL PRODUCT              
JRNL        TITL 2 INHIBITOR BALANOL IN COMPLEX WITH THE CATALYTIC              
JRNL        TITL 3 SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE.                    
JRNL        REF    BIOCHEMISTRY                  V.  38  2367 1999              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   10029530                                                     
JRNL        DOI    10.1021/BI9820659                                            
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   N.NARAYANA,S.COX,N.H.XUONG,L.F.TEN EYCK,S.S.TAYLOR           
REMARK   1  TITL   A BINARY COMPLEX OF THE CATALYTIC SUBUNIT OF                 
REMARK   1  TITL 2 CAMP-DEPENDENT PROTEIN KINASE AND ADENOSINE                  
REMARK   1  TITL 3 FURTHER DEFINES CONFORMATIONAL FLEXIBILITY                   
REMARK   1  REF    STRUCTURE                     V.   5   921 1997              
REMARK   1  REFN                   ISSN 0969-2126                               
REMARK   1 REFERENCE 2                                                          
REMARK   1  AUTH   N.NARAYANA,S.COX,S.SHALTIEL,S.S.TAYLOR,N.H.XUONG             
REMARK   1  TITL   CRYSTAL STRUCTURE OF A POLYHISTIDINE-TAGGED                  
REMARK   1  TITL 2 RECOMBINANT CATALYTIC SUBUNIT OF CAMP-DEPENDENT              
REMARK   1  TITL 3 PROTEIN KINASE COMPLEXED WITH THE PEPTIDE                    
REMARK   1  TITL 4 INHIBITOR PKI(5-24) AND ADENOSINE                            
REMARK   1  REF    BIOCHEMISTRY                  V.  36  4438 1997              
REMARK   1  REFN                   ISSN 0006-2960                               
REMARK   1 REFERENCE 3                                                          
REMARK   1  AUTH   J.ZHENG,D.R.KNIGHTON,L.F.TEN EYCK,R.KARLSSON,                
REMARK   1  AUTH 2 N.H.XUONG,S.S.TAYLOR,J.M.SOWADSKI                            
REMARK   1  TITL   CRYSTAL STRUCTURE OF THE CATALYTIC SUBUNIT OF                
REMARK   1  TITL 2 CAMP-DEPENDENT PROTEIN KINASE COMPLEXED WITH MGATP           
REMARK   1  TITL 3 AND PEPTIDE INHIBITOR                                        
REMARK   1  REF    BIOCHEMISTRY                  V.  32  2154 1993              
REMARK   1  REFN                   ISSN 0006-2960                               
REMARK   1 REFERENCE 4                                                          
REMARK   1  AUTH   F.W.HERBERG,S.M.BELL,S.S.TAYLOR                              
REMARK   1  TITL   EXPRESSION OF THE CATALYTIC SUBUNIT OF                       
REMARK   1  TITL 2 CAMP-DEPENDENT PROTEIN KINASE IN ESCHERICHIA COLI:           
REMARK   1  TITL 3 MULTIPLE ISOZYMES REFLECT DIFFERENT                          
REMARK   1  TITL 4 PHOSPHORYLATION STATES                                       
REMARK   1  REF    PROTEIN ENG.                  V.   6   771 1993              
REMARK   1  REFN                   ISSN 0269-2139                               
REMARK   1 REFERENCE 5                                                          
REMARK   1  AUTH   D.R.KNIGHTON,J.H.ZHENG,L.F.TEN EYCK,V.A.ASHFORD,             
REMARK   1  AUTH 2 N.H.XUONG,S.S.TAYLOR,J.M.SOWADSKI                            
REMARK   1  TITL   CRYSTAL STRUCTURE OF THE CATALYTIC SUBUNIT OF                
REMARK   1  TITL 2 CYCLIC ADENOSINE MONOPHOSPHATE-DEPENDENT PROTEIN             
REMARK   1  TITL 3 KINASE                                                       
REMARK   1  REF    SCIENCE                       V. 253   407 1991              
REMARK   1  REFN                   ISSN 0036-8075                               
REMARK   1 REFERENCE 6                                                          
REMARK   1  AUTH   D.R.KNIGHTON,J.H.ZHENG,L.F.TEN EYCK,N.H.XUONG,               
REMARK   1  AUTH 2 S.S.TAYLOR,J.M.SOWADSKI                                      
REMARK   1  TITL   STRUCTURE OF A PEPTIDE INHIBITOR BOUND TO THE                
REMARK   1  TITL 2 CATALYTIC SUBUNIT OF CYCLIC ADENOSINE                        
REMARK   1  TITL 3 MONOPHOSPHATE-DEPENDENT PROTEIN KINASE                       
REMARK   1  REF    SCIENCE                       V. 253   414 1991              
REMARK   1  REFN                   ISSN 0036-8075                               
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.10 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : TNT V. 5-E, X-PLOR                                   
REMARK   3   AUTHORS     : TRONRUD,TEN EYCK,MATTHEWS                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.10                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 1.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 84.0                           
REMARK   3   NUMBER OF REFLECTIONS             : 20045                          
REMARK   3                                                                      
REMARK   3  USING DATA ABOVE SIGMA CUTOFF.                                      
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.210                           
REMARK   3   R VALUE            (WORKING SET) : 0.202                           
REMARK   3   FREE R VALUE                     : 0.340                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1050                            
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            : 2801                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 40                                      
REMARK   3   SOLVENT ATOMS            : 305                                     
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) : 0.020 ; 1.300 ; 2916            
REMARK   3   BOND ANGLES            (DEGREES) : 2.100 ; 4.500 ; 3924            
REMARK   3   TORSION ANGLES         (DEGREES) : 20.000; 0.000 ; 1692            
REMARK   3   PSEUDOROTATION ANGLES  (DEGREES) : NULL  ; NULL  ; NULL            
REMARK   3   TRIGONAL CARBON PLANES       (A) : 0.020 ; 2.800 ; 75              
REMARK   3   GENERAL PLANES               (A) : 0.010 ; 11.000; 413             
REMARK   3   ISOTROPIC THERMAL FACTORS (A**2) : 9.000 ; 1.000 ; 2859            
REMARK   3   NON-BONDED CONTACTS          (A) : 0.040 ; 11.000; 166             
REMARK   3                                                                      
REMARK   3  INCORRECT CHIRAL-CENTERS (COUNT) : NULL                             
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED : NULL                                                 
REMARK   3   KSOL        : 0.70                                                 
REMARK   3   BSOL        : 990.50                                               
REMARK   3                                                                      
REMARK   3  RESTRAINT LIBRARIES.                                                
REMARK   3   STEREOCHEMISTRY : TNT PROTGEO                                      
REMARK   3   ISOTROPIC THERMAL FACTOR RESTRAINTS : TNT BCORREL V1.0             
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 1BX6 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 23-JUN-95                          
REMARK 200  TEMPERATURE           (KELVIN) : 277                                
REMARK 200  PH                             : 8.0                                
REMARK 200  NUMBER OF CRYSTALS USED        : 2                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU RUH2R                       
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : GRAPHITE(002)                      
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : AREA DETECTOR                      
REMARK 200  DETECTOR MANUFACTURER          : XUONG-HAMLIN MULTIWIRE             
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : UCSD                               
REMARK 200  DATA SCALING SOFTWARE          : UCSD                               
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 20045                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.100                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 30.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 84.0                               
REMARK 200  DATA REDUNDANCY                : 3.500                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.09500                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 6.5000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.10                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.20                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 65.0                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 1.50                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : 0.20000                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.000                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: NULL                                           
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: X-PLOR                                                
REMARK 200 STARTING MODEL: PDB ENTRY 1BKX                                       
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 51.00                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.50                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PH 8.0                                   
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       28.59500            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       49.88500            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       36.59000            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       49.88500            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       28.59500            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       36.59000            
REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     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     SEP A    10                                                      
REMARK 465     GLU A    11                                                      
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   NZ   LYS A   292     O    HOH A   615              2.18            
REMARK 500   O    SER A    65     N    ASN A    67              2.18            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
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 A  13   CD    GLU A  13   OE2     0.083                       
REMARK 500    GLU A  17   CD    GLU A  17   OE2     0.068                       
REMARK 500    GLU A  24   CD    GLU A  24   OE2     0.069                       
REMARK 500    GLU A  31   CD    GLU A  31   OE2     0.074                       
REMARK 500    GLU A  91   CD    GLU A  91   OE2     0.067                       
REMARK 500    GLU A 107   CD    GLU A 107   OE2     0.067                       
REMARK 500    GLU A 203   CD    GLU A 203   OE2     0.071                       
REMARK 500    GLU A 208   CD    GLU A 208   OE2     0.073                       
REMARK 500    GLU A 311   CD    GLU A 311   OE2     0.066                       
REMARK 500    GLU A 331   CD    GLU A 331   OE1     0.070                       
REMARK 500    GLU A 333   CD    GLU A 333   OE2     0.067                       
REMARK 500    GLU A 346   CD    GLU A 346   OE2     0.073                       
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    PRO A  33   C   -  N   -  CD  ANGL. DEV. = -17.9 DEGREES          
REMARK 500    ASP A  41   CB  -  CG  -  OD1 ANGL. DEV. =   5.7 DEGREES          
REMARK 500    ARG A  45   NE  -  CZ  -  NH1 ANGL. DEV. =   3.6 DEGREES          
REMARK 500    ASP A  75   CB  -  CG  -  OD2 ANGL. DEV. =  -6.5 DEGREES          
REMARK 500    ASP A 112   CB  -  CG  -  OD1 ANGL. DEV. =   5.4 DEGREES          
REMARK 500    ASP A 112   CB  -  CG  -  OD2 ANGL. DEV. =  -6.0 DEGREES          
REMARK 500    ARG A 144   CD  -  NE  -  CZ  ANGL. DEV. =   8.4 DEGREES          
REMARK 500    ARG A 144   NE  -  CZ  -  NH1 ANGL. DEV. =   3.2 DEGREES          
REMARK 500    ARG A 144   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.5 DEGREES          
REMARK 500    ASP A 166   CB  -  CG  -  OD1 ANGL. DEV. =   5.9 DEGREES          
REMARK 500    ASP A 166   CB  -  CG  -  OD2 ANGL. DEV. =  -6.3 DEGREES          
REMARK 500    ASP A 175   CB  -  CG  -  OD1 ANGL. DEV. =   6.6 DEGREES          
REMARK 500    ASP A 175   CB  -  CG  -  OD2 ANGL. DEV. =  -6.9 DEGREES          
REMARK 500    ARG A 190   NE  -  CZ  -  NH1 ANGL. DEV. =   3.0 DEGREES          
REMARK 500    ASP A 241   CB  -  CG  -  OD2 ANGL. DEV. =  -5.8 DEGREES          
REMARK 500    ARG A 256   NE  -  CZ  -  NH1 ANGL. DEV. =   3.0 DEGREES          
REMARK 500    ASP A 264   CB  -  CG  -  OD2 ANGL. DEV. =  -6.2 DEGREES          
REMARK 500    ASP A 267   CB  -  CG  -  OD1 ANGL. DEV. =   5.9 DEGREES          
REMARK 500    ASP A 267   CB  -  CG  -  OD2 ANGL. DEV. =  -6.9 DEGREES          
REMARK 500    ARG A 280   NE  -  CZ  -  NH1 ANGL. DEV. =   3.2 DEGREES          
REMARK 500    HIS A 294   CB  -  CA  -  C   ANGL. DEV. = -12.8 DEGREES          
REMARK 500    ASP A 323   CB  -  CG  -  OD1 ANGL. DEV. =   5.9 DEGREES          
REMARK 500    ASP A 323   CB  -  CG  -  OD2 ANGL. DEV. =  -6.6 DEGREES          
REMARK 500    ASP A 328   CB  -  CG  -  OD1 ANGL. DEV. =   5.7 DEGREES          
REMARK 500    ASP A 328   CB  -  CG  -  OD2 ANGL. DEV. =  -6.3 DEGREES          
REMARK 500    ASP A 329   CB  -  CG  -  OD2 ANGL. DEV. =  -5.6 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    LYS A  16      -96.47    -40.19                                   
REMARK 500    GLU A  17      -62.15    -15.67                                   
REMARK 500    PHE A  18      -70.70    -36.24                                   
REMARK 500    ALA A  20      -65.23    -26.24                                   
REMARK 500    ASP A  25      -71.31    -38.24                                   
REMARK 500    PHE A  26      -69.56    -29.40                                   
REMARK 500    LYS A  29       19.22    -68.02                                   
REMARK 500    GLN A  35      -84.47    -56.34                                   
REMARK 500    THR A  37       28.07   -166.82                                   
REMARK 500    ALA A  38      170.77    172.53                                   
REMARK 500    LEU A  40      -63.08    -18.74                                   
REMARK 500    SER A  53      -19.37    -41.73                                   
REMARK 500    PHE A  54       22.48   -145.08                                   
REMARK 500    HIS A  62      105.68    -55.82                                   
REMARK 500    LYS A  63      -58.95    -27.51                                   
REMARK 500    SER A  65       71.07   -107.74                                   
REMARK 500    VAL A  79      -88.12    -56.96                                   
REMARK 500    VAL A  80      -37.36    -37.54                                   
REMARK 500    LYS A  81       -0.98    -56.48                                   
REMARK 500    LEU A  82       77.08   -165.29                                   
REMARK 500    LYS A  83       91.63    -11.58                                   
REMARK 500    GLU A  91      -57.81    -27.00                                   
REMARK 500    ARG A  93      -70.87    -43.67                                   
REMARK 500    PHE A 100      125.34   -178.97                                   
REMARK 500    PRO A 101      -15.04    -40.53                                   
REMARK 500    SER A 114      -41.30   -135.59                                   
REMARK 500    SER A 130      -73.70    -65.31                                   
REMARK 500    TYR A 146      -71.82    -58.23                                   
REMARK 500    ASP A 175      170.10    -46.77                                   
REMARK 500    ASP A 184       91.47     79.35                                   
REMARK 500    ALA A 188      176.80    -49.77                                   
REMARK 500    LYS A 189      136.86   -173.45                                   
REMARK 500    PRO A 202      -76.91    -25.94                                   
REMARK 500    GLU A 203      -31.36    -32.61                                   
REMARK 500    ALA A 206      172.50    -51.22                                   
REMARK 500    SER A 212       88.49     56.75                                   
REMARK 500    VAL A 219      -27.06    -33.62                                   
REMARK 500    PRO A 243      -30.45    -35.12                                   
REMARK 500    SER A 262      172.55    -50.99                                   
REMARK 500    LEU A 273       44.63    -77.89                                   
REMARK 500    PHE A 281      179.24    -56.68                                   
REMARK 500    LEU A 284      177.26    -53.60                                   
REMARK 500    ASN A 293      -70.48    -76.91                                   
REMARK 500    HIS A 294      140.83    -11.78                                   
REMARK 500    TRP A 296      -24.96    -29.60                                   
REMARK 500    ASP A 301       57.75    -96.38                                   
REMARK 500    TRP A 302      -54.82     -8.79                                   
REMARK 500    ASN A 326        1.74    -62.74                                   
REMARK 500    ASN A 340       99.20   -173.58                                   
REMARK 500    GLU A 341      135.86    -20.34                                   
REMARK 500    CYS A 343       58.56     31.73                                   
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 395        DISTANCE =  5.23 ANGSTROMS                       
REMARK 525    HOH A 444        DISTANCE =  5.39 ANGSTROMS                       
REMARK 525    HOH A 446        DISTANCE =  5.06 ANGSTROMS                       
REMARK 525    HOH A 450        DISTANCE =  6.37 ANGSTROMS                       
REMARK 525    HOH A 492        DISTANCE =  5.38 ANGSTROMS                       
REMARK 525    HOH A 501        DISTANCE =  5.02 ANGSTROMS                       
REMARK 525    HOH A 513        DISTANCE =  5.36 ANGSTROMS                       
REMARK 525    HOH A 528        DISTANCE =  8.29 ANGSTROMS                       
REMARK 525    HOH A 529        DISTANCE =  5.34 ANGSTROMS                       
REMARK 525    HOH A 533        DISTANCE =  6.37 ANGSTROMS                       
REMARK 525    HOH A 557        DISTANCE =  6.03 ANGSTROMS                       
REMARK 525    HOH A 568        DISTANCE =  6.40 ANGSTROMS                       
REMARK 525    HOH A 572        DISTANCE =  5.72 ANGSTROMS                       
REMARK 525    HOH A 582        DISTANCE =  5.67 ANGSTROMS                       
REMARK 525    HOH A 596        DISTANCE =  7.40 ANGSTROMS                       
REMARK 525    HOH A 599        DISTANCE =  5.95 ANGSTROMS                       
REMARK 525    HOH A 603        DISTANCE =  5.86 ANGSTROMS                       
REMARK 525    HOH A 608        DISTANCE =  6.15 ANGSTROMS                       
REMARK 525    HOH A 610        DISTANCE =  5.42 ANGSTROMS                       
REMARK 525    HOH A 619        DISTANCE =  6.82 ANGSTROMS                       
REMARK 525    HOH A 626        DISTANCE =  6.38 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BA1 A 351                 
DBREF  1BX6 A    1   350  UNP    P05132   KAPCA_MOUSE      1    350             
SEQADV 1BX6 SEP A   10  UNP  P05132    SER    10 CONFLICT                       
SEQADV 1BX6 TPO A  197  UNP  P05132    THR   197 MODIFIED RESIDUE               
SEQADV 1BX6 SEP A  338  UNP  P05132    SER   338 MODIFIED RESIDUE               
SEQRES   1 A  350  GLY ASN ALA ALA ALA ALA LYS LYS GLY SEP GLU GLN GLU          
SEQRES   2 A  350  SER VAL LYS GLU PHE LEU ALA LYS ALA LYS GLU ASP PHE          
SEQRES   3 A  350  LEU LYS LYS TRP GLU THR PRO SER GLN ASN THR ALA GLN          
SEQRES   4 A  350  LEU ASP GLN PHE ASP ARG ILE LYS THR LEU GLY THR GLY          
SEQRES   5 A  350  SER PHE GLY ARG VAL MET LEU VAL LYS HIS LYS GLU SER          
SEQRES   6 A  350  GLY ASN HIS TYR ALA MET LYS ILE LEU ASP LYS GLN LYS          
SEQRES   7 A  350  VAL VAL LYS LEU LYS GLN ILE GLU HIS THR LEU ASN GLU          
SEQRES   8 A  350  LYS ARG ILE LEU GLN ALA VAL ASN PHE PRO PHE LEU VAL          
SEQRES   9 A  350  LYS LEU GLU PHE SER PHE LYS ASP ASN SER ASN LEU TYR          
SEQRES  10 A  350  MET VAL MET GLU TYR VAL ALA GLY GLY GLU MET PHE SER          
SEQRES  11 A  350  HIS LEU ARG ARG ILE GLY ARG PHE SER GLU PRO HIS ALA          
SEQRES  12 A  350  ARG PHE TYR ALA ALA GLN ILE VAL LEU THR PHE GLU TYR          
SEQRES  13 A  350  LEU HIS SER LEU ASP LEU ILE TYR ARG ASP LEU LYS PRO          
SEQRES  14 A  350  GLU ASN LEU LEU ILE ASP GLN GLN GLY TYR ILE GLN VAL          
SEQRES  15 A  350  THR ASP PHE GLY PHE ALA LYS ARG VAL LYS GLY ARG THR          
SEQRES  16 A  350  TRP TPO LEU CYS GLY THR PRO GLU TYR LEU ALA PRO GLU          
SEQRES  17 A  350  ILE ILE LEU SER LYS GLY TYR ASN LYS ALA VAL ASP TRP          
SEQRES  18 A  350  TRP ALA LEU GLY VAL LEU ILE TYR GLU MET ALA ALA GLY          
SEQRES  19 A  350  TYR PRO PRO PHE PHE ALA ASP GLN PRO ILE GLN ILE TYR          
SEQRES  20 A  350  GLU LYS ILE VAL SER GLY LYS VAL ARG PHE PRO SER HIS          
SEQRES  21 A  350  PHE SER SER ASP LEU LYS ASP LEU LEU ARG ASN LEU LEU          
SEQRES  22 A  350  GLN VAL ASP LEU THR LYS ARG PHE GLY ASN LEU LYS ASN          
SEQRES  23 A  350  GLY VAL ASN ASP ILE LYS ASN HIS LYS TRP PHE ALA THR          
SEQRES  24 A  350  THR ASP TRP ILE ALA ILE TYR GLN ARG LYS VAL GLU ALA          
SEQRES  25 A  350  PRO PHE ILE PRO LYS PHE LYS GLY PRO GLY ASP THR SER          
SEQRES  26 A  350  ASN PHE ASP ASP TYR GLU GLU GLU GLU ILE ARG VAL SEP          
SEQRES  27 A  350  ILE ASN GLU LYS CYS GLY LYS GLU PHE THR GLU PHE              
MODRES 1BX6 TPO A  197  THR  PHOSPHOTHREONINE                                   
MODRES 1BX6 SEP A  338  SER  PHOSPHOSERINE                                      
HET    TPO  A 197      11                                                       
HET    SEP  A 338      10                                                       
HET    BA1  A 351      40                                                       
HETNAM     TPO PHOSPHOTHREONINE                                                 
HETNAM     SEP PHOSPHOSERINE                                                    
HETNAM     BA1 BALANOL                                                          
HETSYN     TPO PHOSPHONOTHREONINE                                               
HETSYN     SEP PHOSPHONOSERINE                                                  
FORMUL   1  TPO    C4 H10 N O6 P                                                
FORMUL   1  SEP    C3 H8 N O6 P                                                 
FORMUL   2  BA1    C28 H26 N2 O10                                               
FORMUL   3  HOH   *305(H2 O)                                                    
HELIX    1   1 GLU A   13  GLU A   31  1                                  19    
HELIX    2   2 LYS A   76  LEU A   82  1                                   7    
HELIX    3   3 ILE A   85  ALA A   97  1                                  13    
HELIX    4   4 MET A  128  ILE A  135  1                                   8    
HELIX    5   5 GLU A  140  LEU A  160  1                                  21    
HELIX    6   6 PRO A  169  ASN A  171  5                                   3    
HELIX    7   7 PRO A  202  TYR A  204  5                                   3    
HELIX    8   8 PRO A  207  LEU A  211  1                                   5    
HELIX    9   9 LYS A  217  ALA A  233  5                                  17    
HELIX   10  10 PRO A  243  ILE A  250  1                                   8    
HELIX   11  11 SER A  263  LEU A  272  1                                  10    
HELIX   12  12 GLY A  287  ASN A  293  5                                   7    
HELIX   13  13 LYS A  295  PHE A  297  5                                   3    
HELIX   14  14 TRP A  302  TYR A  306  1                                   5    
SHEET    1   A 5 GLY A  50  GLY A  52  0                                        
SHEET    2   A 5 GLY A  55  LYS A  61 -1  N  VAL A  57   O  GLY A  50           
SHEET    3   A 5 HIS A  68  ASP A  75 -1  N  ILE A  73   O  ARG A  56           
SHEET    4   A 5 ASN A 115  MET A 120 -1  N  MET A 120   O  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 172  ILE A 174  0                                        
SHEET    2   B 2 ILE A 180  VAL A 182 -1  N  GLN A 181   O  LEU A 173           
SHEET    1   C 2 PHE A  43  THR A  48  0                                        
SHEET    2   C 2 MET A  58  HIS A  62 -1  N  LYS A  61   O  ASP A  44           
LINK         N   TPO A 197                 C   TRP A 196     1555   1555  1.35  
LINK         C   TPO A 197                 N   LEU A 198     1555   1555  1.32  
LINK         N   SEP A 338                 C   VAL A 337     1555   1555  1.32  
LINK         C   SEP A 338                 N   ILE A 339     1555   1555  1.31  
LINK         OX8 BA1 A 351                 OG  SER A  53     1555   1555  2.37  
SITE     1 AC1 20 GLY A  50  THR A  51  GLY A  52  SER A  53                    
SITE     2 AC1 20 PHE A  54  GLY A  55  VAL A  57  ALA A  70                    
SITE     3 AC1 20 LYS A  72  LEU A  74  GLU A  91  GLU A 121                    
SITE     4 AC1 20 TYR A 122  VAL A 123  GLU A 170  LEU A 173                    
SITE     5 AC1 20 THR A 183  ASP A 184  PHE A 187  HOH A 356                    
CRYST1   57.190   73.180   99.770  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      0.017486  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.013665  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010023        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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