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Database: PDB
Entry: 4IAD
LinkDB: 4IAD
Original site: 4IAD 
HEADER    TRANSFERASE/PEPTIDE                     06-DEC-12   4IAD              
TITLE     LOW TEMPERATURE X-RAY STRUCTURE OF CAMP DEPENDENT PROTEIN KINASE A IN 
TITLE    2 COMPLEX WITH HIGH MG2+ CONCENTRATION, ADP AND PHOSPHORYLATED PEPTIDE 
TITLE    3 PSP20                                                                
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: PHOSPHORYLATED PEPTIDE PSP20;                              
COMPND   9 CHAIN: S;                                                            
COMPND  10 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE   3 ORGANISM_COMMON: MOUSE;                                              
SOURCE   4 ORGANISM_TAXID: 10090;                                               
SOURCE   5 GENE: PRKACA, PKACA;                                                 
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 MOL_ID: 2;                                                           
SOURCE   9 SYNTHETIC: YES;                                                      
SOURCE  10 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  11 ORGANISM_COMMON: HUMAN;                                              
SOURCE  12 ORGANISM_TAXID: 9606                                                 
KEYWDS    KINASE ENZYME, PHOSPHOTRANSFERASE, TRANSFERASE-PEPTIDE COMPLEX        
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    O.GERLITS,A.KOVALEVSKY                                                
REVDAT   3   21-SEP-16 4IAD    1       TITLE                                    
REVDAT   2   18-DEC-13 4IAD    1       JRNL                                     
REVDAT   1   12-JUN-13 4IAD    0                                                
JRNL        AUTH   O.GERLITS,M.J.WALTMAN,S.TAYLOR,P.LANGAN,A.KOVALEVSKY         
JRNL        TITL   INSIGHTS INTO THE PHOSPHORYL TRANSFER CATALYZED BY           
JRNL        TITL 2 CAMP-DEPENDENT PROTEIN KINASE: AN X-RAY CRYSTALLOGRAPHIC     
JRNL        TITL 3 STUDY OF COMPLEXES WITH VARIOUS METALS AND PEPTIDE SUBSTRATE 
JRNL        TITL 4 SP20.                                                        
JRNL        REF    BIOCHEMISTRY                  V.  52  3721 2013              
JRNL        REFN                   ISSN 0006-2960                               
JRNL        PMID   23672593                                                     
JRNL        DOI    10.1021/BI400066A                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.90 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : SHELXL-97                                            
REMARK   3   AUTHORS     : G.M.SHELDRICK                                        
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 20.00                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : NULL                           
REMARK   3   CROSS-VALIDATION METHOD           : NULL                           
REMARK   3   FREE R VALUE TEST SET SELECTION   : RANDOM                         
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (NO CUTOFF).                         
REMARK   3   R VALUE   (WORKING + TEST SET, NO CUTOFF) : NULL                   
REMARK   3   R VALUE          (WORKING SET, NO CUTOFF) : 0.189                  
REMARK   3   FREE R VALUE                  (NO CUTOFF) : 0.243                  
REMARK   3   FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL                   
REMARK   3   FREE R VALUE TEST SET COUNT   (NO CUTOFF) : 1720                   
REMARK   3   TOTAL NUMBER OF REFLECTIONS   (NO CUTOFF) : NULL                   
REMARK   3                                                                      
REMARK   3  FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F).                     
REMARK   3   R VALUE   (WORKING + TEST SET, F>4SIG(F)) : NULL                   
REMARK   3   R VALUE          (WORKING SET, F>4SIG(F)) : NULL                   
REMARK   3   FREE R VALUE                  (F>4SIG(F)) : NULL                   
REMARK   3   FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : NULL                   
REMARK   3   FREE R VALUE TEST SET COUNT   (F>4SIG(F)) : NULL                   
REMARK   3   TOTAL NUMBER OF REFLECTIONS   (F>4SIG(F)) : NULL                   
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS      : 2946                                          
REMARK   3   NUCLEIC ACID ATOMS : 0                                             
REMARK   3   HETEROGEN ATOMS    : 29                                            
REMARK   3   SOLVENT ATOMS      : 288                                           
REMARK   3                                                                      
REMARK   3  MODEL REFINEMENT.                                                   
REMARK   3   OCCUPANCY SUM OF NON-HYDROGEN ATOMS      : NULL                    
REMARK   3   OCCUPANCY SUM OF HYDROGEN ATOMS          : NULL                    
REMARK   3   NUMBER OF DISCRETELY DISORDERED RESIDUES : NULL                    
REMARK   3   NUMBER OF LEAST-SQUARES PARAMETERS       : NULL                    
REMARK   3   NUMBER OF RESTRAINTS                     : NULL                    
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM RESTRAINT TARGET VALUES.                        
REMARK   3   BOND LENGTHS                         (A) : 0.012                   
REMARK   3   ANGLE DISTANCES                      (A) : NULL                    
REMARK   3   SIMILAR DISTANCES (NO TARGET VALUES) (A) : NULL                    
REMARK   3   DISTANCES FROM RESTRAINT PLANES      (A) : NULL                    
REMARK   3   ZERO CHIRAL VOLUMES               (A**3) : NULL                    
REMARK   3   NON-ZERO CHIRAL VOLUMES           (A**3) : NULL                    
REMARK   3   ANTI-BUMPING DISTANCE RESTRAINTS     (A) : NULL                    
REMARK   3   RIGID-BOND ADP COMPONENTS         (A**2) : NULL                    
REMARK   3   SIMILAR ADP COMPONENTS            (A**2) : NULL                    
REMARK   3   APPROXIMATELY ISOTROPIC ADPS      (A**2) : NULL                    
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELING.                                              
REMARK   3   METHOD USED: NULL                                                  
REMARK   3                                                                      
REMARK   3  STEREOCHEMISTRY TARGET VALUES : ENGH & HUBER                        
REMARK   3   SPECIAL CASE: NULL                                                 
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 4IAD COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-JAN-13.                  
REMARK 100 THE RCSB ID CODE IS RCSB076504.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 02-FEB-12                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 6.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU MICROMAX-007 HF             
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.54                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : RIGAKU RAXIS IV++                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-3000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-3000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 31508                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.900                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 40.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 2.000                              
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 91.0                               
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: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: CNS                                                   
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 51.93                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.56                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 100 MM MES PH 6.5, 5 MM DTT, 15-20%      
REMARK 280  PEG 4000, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 277K           
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       28.76100            
REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       48.95700            
REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       39.76750            
REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       48.95700            
REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       28.76100            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       39.76750            
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: 3280 ANGSTROM**2                          
REMARK 350 SURFACE AREA OF THE COMPLEX: 15860 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -37.0 KCAL/MOL                        
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, S                                  
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                
REMARK 465                                                                      
REMARK 465   M RES C SSSEQI                                                     
REMARK 465     HIS A    -5                                                      
REMARK 465     HIS A    -4                                                      
REMARK 465     HIS A    -3                                                      
REMARK 465     HIS A    -2                                                      
REMARK 465     HIS A    -1                                                      
REMARK 465     HIS 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 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    HIS A 158   NE2   HIS A 158   CD2    -0.067                       
REMARK 500    GLU A 230   CD    GLU A 230   OE1    -0.070                       
REMARK 500    GLU A 230   CD    GLU A 230   OE2    -0.069                       
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 144   NE  -  CZ  -  NH1 ANGL. DEV. =   4.0 DEGREES          
REMARK 500    ARG A 144   NE  -  CZ  -  NH2 ANGL. DEV. =  -4.1 DEGREES          
REMARK 500    ARG A 270   NE  -  CZ  -  NH1 ANGL. DEV. =   3.4 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    ASP A 166       47.18   -150.15                                   
REMARK 500    ASP A 184       77.66     63.00                                   
REMARK 500    ASN A 216     -157.20   -133.93                                   
REMARK 500    HIS S 623       19.49   -140.02                                   
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 585        DISTANCE =  5.89 ANGSTROMS                       
REMARK 620                                                                      
REMARK 620 METAL COORDINATION                                                   
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):                             
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG A 402  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ADP A 403   O2A                                                    
REMARK 620 2 ASP A 184   OD2  90.4                                              
REMARK 620 3 ADP A 403   O3B  86.0  92.1                                        
REMARK 620 4 ASN A 171   OD1  88.2  96.3 169.8                                  
REMARK 620 5 HOH S1022   O   167.9  80.8  85.9 101.0                            
REMARK 620 6 HOH A 501   O    93.1 176.1  89.8  82.1  96.0                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG A 401  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 ADP A 403   O1B                                                    
REMARK 620 2 HOH S1001   O    92.1                                              
REMARK 620 3 HOH A 502   O   175.5  91.4                                        
REMARK 620 4 ASP A 184   OD2  85.8 160.5  90.0                                  
REMARK 620 5 ASP A 184   OD1  91.2 104.0  85.1  56.8                            
REMARK 620 6 SEP S 621   O1P  99.9 110.3  81.6  89.1 143.3                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 401                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 402                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ADP A 403                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4IAC   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4IAF   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4IAI   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4IAK   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4IAY   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4IAZ   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4IB0   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4IB1   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4IB3   RELATED DB: PDB                                   
DBREF  4IAD A    1   350  UNP    P05132   KAPCA_MOUSE      2    351             
DBREF  4IAD S  605   624  PDB    4IAD     4IAD           605    624             
SEQADV 4IAD HIS A   -5  UNP  P05132              EXPRESSION TAG                 
SEQADV 4IAD HIS A   -4  UNP  P05132              EXPRESSION TAG                 
SEQADV 4IAD HIS A   -3  UNP  P05132              EXPRESSION TAG                 
SEQADV 4IAD HIS A   -2  UNP  P05132              EXPRESSION TAG                 
SEQADV 4IAD HIS A   -1  UNP  P05132              EXPRESSION TAG                 
SEQADV 4IAD HIS A    0  UNP  P05132              EXPRESSION TAG                 
SEQRES   1 A  356  HIS HIS HIS HIS HIS HIS GLY ASN ALA ALA ALA ALA LYS          
SEQRES   2 A  356  LYS GLY SER GLU GLN GLU SER VAL LYS GLU PHE LEU ALA          
SEQRES   3 A  356  LYS ALA LYS GLU ASP PHE LEU LYS LYS TRP GLU THR PRO          
SEQRES   4 A  356  SER GLN ASN THR ALA GLN LEU ASP GLN PHE ASP ARG ILE          
SEQRES   5 A  356  LYS THR LEU GLY THR GLY SER PHE GLY ARG VAL MET LEU          
SEQRES   6 A  356  VAL LYS HIS LYS GLU SER GLY ASN HIS TYR ALA MET LYS          
SEQRES   7 A  356  ILE LEU ASP LYS GLN LYS VAL VAL LYS LEU LYS GLN ILE          
SEQRES   8 A  356  GLU HIS THR LEU ASN GLU LYS ARG ILE LEU GLN ALA VAL          
SEQRES   9 A  356  ASN PHE PRO PHE LEU VAL LYS LEU GLU PHE SER PHE LYS          
SEQRES  10 A  356  ASP ASN SER ASN LEU TYR MET VAL MET GLU TYR VAL ALA          
SEQRES  11 A  356  GLY GLY GLU MET PHE SER HIS LEU ARG ARG ILE GLY ARG          
SEQRES  12 A  356  PHE SEP GLU PRO HIS ALA ARG PHE TYR ALA ALA GLN ILE          
SEQRES  13 A  356  VAL LEU THR PHE GLU TYR LEU HIS SER LEU ASP LEU ILE          
SEQRES  14 A  356  TYR ARG ASP LEU LYS PRO GLU ASN LEU LEU ILE ASP GLN          
SEQRES  15 A  356  GLN GLY TYR ILE GLN VAL THR ASP PHE GLY PHE ALA LYS          
SEQRES  16 A  356  ARG VAL LYS GLY ARG THR TRP TPO LEU CYS GLY THR PRO          
SEQRES  17 A  356  GLU TYR LEU ALA PRO GLU ILE ILE LEU SER LYS GLY TYR          
SEQRES  18 A  356  ASN LYS ALA VAL ASP TRP TRP ALA LEU GLY VAL LEU ILE          
SEQRES  19 A  356  TYR GLU MET ALA ALA GLY TYR PRO PRO PHE PHE ALA ASP          
SEQRES  20 A  356  GLN PRO ILE GLN ILE TYR GLU LYS ILE VAL SER GLY LYS          
SEQRES  21 A  356  VAL ARG PHE PRO SER HIS PHE SER SER ASP LEU LYS ASP          
SEQRES  22 A  356  LEU LEU ARG ASN LEU LEU GLN VAL ASP LEU THR LYS ARG          
SEQRES  23 A  356  PHE GLY ASN LEU LYS ASN GLY VAL ASN ASP ILE LYS ASN          
SEQRES  24 A  356  HIS LYS TRP PHE ALA THR THR ASP TRP ILE ALA ILE TYR          
SEQRES  25 A  356  GLN ARG LYS VAL GLU ALA PRO PHE ILE PRO LYS PHE LYS          
SEQRES  26 A  356  GLY PRO GLY ASP THR SER ASN PHE ASP ASP TYR GLU GLU          
SEQRES  27 A  356  GLU GLU ILE ARG VAL SEP ILE ASN GLU LYS CYS GLY LYS          
SEQRES  28 A  356  GLU PHE THR GLU PHE                                          
SEQRES   1 S   20  THR THR TYR ALA ASP PHE ILE ALA SER GLY ARG THR GLY          
SEQRES   2 S   20  ARG ARG ALA SEP ILE HIS ASP                                  
MODRES 4IAD SEP A  139  SER  PHOSPHOSERINE                                      
MODRES 4IAD TPO A  197  THR  PHOSPHOTHREONINE                                   
MODRES 4IAD SEP A  338  SER  PHOSPHOSERINE                                      
MODRES 4IAD SEP S  621  SER  PHOSPHOSERINE                                      
HET    SEP  A 139      10                                                       
HET    TPO  A 197      11                                                       
HET    SEP  A 338      10                                                       
HET    SEP  S 621      10                                                       
HET     MG  A 401       1                                                       
HET     MG  A 402       1                                                       
HET    ADP  A 403      27                                                       
HETNAM     SEP PHOSPHOSERINE                                                    
HETNAM     TPO PHOSPHOTHREONINE                                                 
HETNAM      MG MAGNESIUM ION                                                    
HETNAM     ADP ADENOSINE-5'-DIPHOSPHATE                                         
HETSYN     SEP PHOSPHONOSERINE                                                  
HETSYN     TPO PHOSPHONOTHREONINE                                               
FORMUL   1  SEP    3(C3 H8 N O6 P)                                              
FORMUL   1  TPO    C4 H10 N O6 P                                                
FORMUL   3   MG    2(MG 2+)                                                     
FORMUL   5  ADP    C10 H15 N5 O10 P2                                            
FORMUL   6  HOH   *288(H2 O)                                                    
HELIX    1   1 SER A   14  THR A   32  1                                  19    
HELIX    2   2 GLN A   39  ASP A   41  5                                   3    
HELIX    3   3 LYS A   76  LEU A   82  1                                   7    
HELIX    4   4 GLN A   84  GLN A   96  1                                  13    
HELIX    5   5 GLU A  127  GLY A  136  1                                  10    
HELIX    6   6 SEP A  139  LEU A  160  1                                  22    
HELIX    7   7 LYS A  168  GLU A  170  5                                   3    
HELIX    8   8 THR A  201  LEU A  205  5                                   5    
HELIX    9   9 ALA A  206  LEU A  211  1                                   6    
HELIX   10  10 LYS A  217  GLY A  234  1                                  18    
HELIX   11  11 GLN A  242  GLY A  253  1                                  12    
HELIX   12  12 SER A  262  LEU A  273  1                                  12    
HELIX   13  13 VAL A  288  ASN A  293  1                                   6    
HELIX   14  14 HIS A  294  ALA A  298  5                                   5    
HELIX   15  15 ASP A  301  GLN A  307  1                                   7    
HELIX   16  16 THR S  606  ALA S  612  1                                   7    
SHEET    1   A 5 PHE A  43  THR A  51  0                                        
SHEET    2   A 5 ARG A  56  HIS A  62 -1  O  VAL A  57   N  LEU A  49           
SHEET    3   A 5 HIS A  68  ASP A  75 -1  O  MET A  71   N  MET A  58           
SHEET    4   A 5 ASN A 115  GLU A 121 -1  O  MET A 118   N  LYS A  72           
SHEET    5   A 5 LEU A 106  LYS A 111 -1  N  GLU A 107   O  VAL A 119           
SHEET    1   B 2 LEU A 162  ILE A 163  0                                        
SHEET    2   B 2 LYS A 189  ARG A 190 -1  O  LYS A 189   N  ILE A 163           
SHEET    1   C 2 LEU A 172  ILE A 174  0                                        
SHEET    2   C 2 ILE A 180  VAL A 182 -1  O  GLN A 181   N  LEU A 173           
LINK         C   PHE A 138                 N   SEP A 139     1555   1555  1.33  
LINK         C   SEP A 139                 N   GLU A 140     1555   1555  1.32  
LINK         C   TRP A 196                 N   TPO A 197     1555   1555  1.33  
LINK         C   TPO A 197                 N   LEU A 198     1555   1555  1.33  
LINK         C   VAL A 337                 N   SEP A 338     1555   1555  1.33  
LINK         C   SEP A 338                 N   ILE A 339     1555   1555  1.34  
LINK         C   ALA S 620                 N   SEP S 621     1555   1555  1.33  
LINK         C   SEP S 621                 N   ILE S 622     1555   1555  1.32  
LINK        MG    MG A 402                 O2A ADP A 403     1555   1555  1.97  
LINK         OD2 ASP A 184                MG    MG A 402     1555   1555  1.99  
LINK        MG    MG A 402                 O3B ADP A 403     1555   1555  1.99  
LINK        MG    MG A 401                 O1B ADP A 403     1555   1555  2.03  
LINK         OD1 ASN A 171                MG    MG A 402     1555   1555  2.04  
LINK        MG    MG A 401                 O   HOH S1001     1555   1555  2.11  
LINK        MG    MG A 401                 O   HOH A 502     1555   1555  2.20  
LINK        MG    MG A 402                 O   HOH S1022     1555   1555  2.24  
LINK         OD2 ASP A 184                MG    MG A 401     1555   1555  2.26  
LINK         OD1 ASP A 184                MG    MG A 401     1555   1555  2.31  
LINK        MG    MG A 402                 O   HOH A 501     1555   1555  2.44  
LINK         O1P SEP S 621                MG    MG A 401     1555   1555  2.00  
SITE     1 AC1  5 ASP A 184  ADP A 403  HOH A 502  SEP S 621                    
SITE     2 AC1  5 HOH S1001                                                     
SITE     1 AC2  6 ASN A 171  ASP A 184  ADP A 403  HOH A 501                    
SITE     2 AC2  6 SEP S 621  HOH S1022                                          
SITE     1 AC3 26 GLY A  52  VAL A  57  ALA A  70  LYS A  72                    
SITE     2 AC3 26 VAL A 104  MET A 120  GLU A 121  TYR A 122                    
SITE     3 AC3 26 VAL A 123  GLU A 127  GLU A 170  ASN A 171                    
SITE     4 AC3 26 LEU A 173  THR A 183  ASP A 184  PHE A 327                    
SITE     5 AC3 26  MG A 401   MG A 402  HOH A 501  HOH A 583                    
SITE     6 AC3 26 ARG S 618  SEP S 621  HOH S1001  HOH S1022                    
SITE     7 AC3 26 HOH S1026  HOH S1027                                          
CRYST1   57.522   79.535   97.914  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      0.017385  0.000000  0.000000        0.00000                         
SCALE2      0.000000  0.012573  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.010213        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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