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Database: PDB
Entry: 6FN5
LinkDB: 6FN5
Original site: 6FN5 
HEADER    TRANSFERASE                             02-FEB-18   6FN5              
TITLE     CRYSTAL STRUCTURE OF ERK2 IN COMPLEX WITH AN ADENOSINE DERIVATIVE     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MITOGEN-ACTIVATED PROTEIN KINASE 1;                        
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: MAPK 1,ERT1,EXTRACELLULAR SIGNAL-REGULATED KINASE 2,ERK-2,  
COMPND   5 MAP KINASE ISOFORM P42,P42-MAPK,MITOGEN-ACTIVATED PROTEIN KINASE 2,  
COMPND   6 MAPK 2;                                                              
COMPND   7 EC: 2.7.11.24;                                                       
COMPND   8 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS;                              
SOURCE   3 ORGANISM_COMMON: RAT;                                                
SOURCE   4 ORGANISM_TAXID: 10116;                                               
SOURCE   5 GENE: MAPK1, ERK2, MAPK, PRKM1;                                      
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562                                         
KEYWDS    SERINE/THREONINE-PROTEIN KINASE, TRANSFERASE                          
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    M.GELIN,G.LABESSE                                                     
REVDAT   1   13-MAR-19 6FN5    0                                                
JRNL        AUTH   M.GELIN,S.POCHET,G.LABESSE                                   
JRNL        TITL   NONE                                                         
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.93 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX                                               
REMARK   3   AUTHORS     : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN            
REMARK   3               : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE,           
REMARK   3               : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER,            
REMARK   3               : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY,              
REMARK   3               : REETAL PAI,RANDY READ,JANE RICHARDSON,               
REMARK   3               : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI,           
REMARK   3               : NICHOLAS SAUTER,JACOB SMITH,LAURENT                  
REMARK   3               : STORONI,TOM TERWILLIGER,PETER ZWART                  
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : NULL                                          
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.93                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 23.29                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.180                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 87.8                           
REMARK   3   NUMBER OF REFLECTIONS             : 27183                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.209                           
REMARK   3   R VALUE            (WORKING SET) : 0.207                           
REMARK   3   FREE R VALUE                     : 0.241                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.130                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2531                            
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT (IN BINS).                           
REMARK   3   BIN  RESOLUTION RANGE  COMPL.    NWORK NFREE   RWORK  RFREE        
REMARK   3     1 23.2937 -  5.0476    0.90     2663   135  0.1873 0.2096        
REMARK   3     2  5.0476 -  4.0131    0.92     2716   162  0.1491 0.1824        
REMARK   3     3  4.0131 -  3.5078    0.92     2726   132  0.1630 0.1856        
REMARK   3     4  3.5078 -  3.1879    0.91     2695   142  0.1796 0.2318        
REMARK   3     5  3.1879 -  2.9599    0.91     2682   132  0.1977 0.2251        
REMARK   3     6  2.9599 -  2.7857    0.91     2727   143  0.2063 0.2939        
REMARK   3     7  2.7857 -  2.6464    0.91     2681   145  0.2245 0.2813        
REMARK   3     8  2.6464 -  2.5313    0.90     2651   189  0.2300 0.2724        
REMARK   3     9  2.5313 -  2.4340    0.91     2669   143  0.2386 0.2614        
REMARK   3    10  2.4340 -  2.3501    0.90     2657   149  0.2355 0.2762        
REMARK   3    11  2.3501 -  2.2767    0.91     2701   160  0.2472 0.2500        
REMARK   3    12  2.2767 -  2.2116    0.90     2666   135  0.2774 0.2742        
REMARK   3    13  2.2116 -  2.1535    0.90     2627   172  0.2868 0.3043        
REMARK   3    14  2.1535 -  2.1010    0.90     2630   165  0.2983 0.3416        
REMARK   3    15  2.1010 -  2.0532    0.90     2621   150  0.3131 0.3368        
REMARK   3    16  2.0532 -  2.0096    0.89     2751    94  0.3322 0.3492        
REMARK   3    17  2.0096 -  1.9694    0.88     2605   113  0.3501 0.3620        
REMARK   3    18  1.9694 -  1.9322    0.44     1323    70  0.3314 0.3455        
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED        : NULL                                          
REMARK   3   SOLVENT RADIUS     : 1.11                                          
REMARK   3   SHRINKAGE RADIUS   : 0.90                                          
REMARK   3   K_SOL              : NULL                                          
REMARK   3   B_SOL              : NULL                                          
REMARK   3                                                                      
REMARK   3  ERROR ESTIMATES.                                                    
REMARK   3   COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED)     : 0.240            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 26.800           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 32.17                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 41.84                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :   NULL           NULL                                  
REMARK   3   ANGLE     :   NULL           NULL                                  
REMARK   3   CHIRALITY :   NULL           NULL                                  
REMARK   3   PLANARITY :   NULL           NULL                                  
REMARK   3   DIHEDRAL  :   NULL           NULL                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 4                                          
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 9:118)                              
REMARK   3    ORIGIN FOR THE GROUP (A): -14.2330  12.1579  33.5886              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4497 T22:   0.3450                                     
REMARK   3      T33:   0.3601 T12:  -0.0176                                     
REMARK   3      T13:  -0.0819 T23:   0.0720                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   1.3703 L22:   0.6874                                     
REMARK   3      L33:   4.3049 L12:   0.0557                                     
REMARK   3      L13:  -0.5580 L23:   0.0488                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1048 S12:   0.3384 S13:   0.3803                       
REMARK   3      S21:  -0.3841 S22:   0.2124 S23:   0.2617                       
REMARK   3      S31:  -0.7067 S32:  -0.3154 S33:  -0.0870                       
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 119:312)                            
REMARK   3    ORIGIN FOR THE GROUP (A):   1.1550   7.9758  56.4296              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2169 T22:   0.1739                                     
REMARK   3      T33:   0.2466 T12:   0.0237                                     
REMARK   3      T13:   0.0230 T23:   0.0172                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.4923 L22:   1.4415                                     
REMARK   3      L33:   2.3134 L12:   1.2795                                     
REMARK   3      L13:   1.4850 L23:   0.6198                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0278 S12:   0.0100 S13:   0.1341                       
REMARK   3      S21:   0.1223 S22:   0.0170 S23:  -0.0436                       
REMARK   3      S31:  -0.0918 S32:   0.1098 S33:  -0.0442                       
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    SELECTION: (CHAIN A AND RESID 313:354)                            
REMARK   3    ORIGIN FOR THE GROUP (A):  -5.7778  -0.0040  34.6086              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3696 T22:   0.3829                                     
REMARK   3      T33:   0.2667 T12:  -0.1342                                     
REMARK   3      T13:  -0.0238 T23:   0.0041                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.9474 L22:   2.8543                                     
REMARK   3      L33:   4.0883 L12:   0.0395                                     
REMARK   3      L13:  -0.1351 L23:  -2.0549                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0119 S12:   0.3030 S13:   0.1026                       
REMARK   3      S21:  -0.6436 S22:  -0.0116 S23:  -0.0057                       
REMARK   3      S31:   0.3292 S32:   0.7866 S33:   0.0217                       
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    SELECTION: CHAIN S                                                
REMARK   3    ORIGIN FOR THE GROUP (A):   6.6749  21.4627  48.2282              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.6540 T22:   0.3867                                     
REMARK   3      T33:   0.5344 T12:  -0.1875                                     
REMARK   3      T13:  -0.0363 T23:   0.2149                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.0000 L22:   2.0000                                     
REMARK   3      L33:   2.0000 L12:   2.0000                                     
REMARK   3      L13:   2.0000 L23:   2.0000                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.4207 S12:   0.2270 S13:  -1.1115                       
REMARK   3      S21:   0.8427 S22:   0.2103 S23:  -1.5766                       
REMARK   3      S31:  -1.2147 S32:   0.2796 S33:   0.2134                       
REMARK   3                                                                      
REMARK   3  NCS DETAILS                                                         
REMARK   3   NUMBER OF NCS GROUPS : NULL                                        
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 6FN5 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 02-FEB-18.                  
REMARK 100 THE DEPOSITION ID IS D_1200008619.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 10-FEB-09                          
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                
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : IMAGE PLATE                        
REMARK 200  DETECTOR MANUFACTURER          : MARRESEARCH                        
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : MOSFLM                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA 3.2.19                       
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 27188                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.932                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 27.298                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 94.7                               
REMARK 200  DATA REDUNDANCY                : 2.700                              
REMARK 200  R MERGE                    (I) : 0.06100                            
REMARK 200  R SYM                      (I) : 0.06100                            
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 8.4000                             
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.93                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 2.04                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 80.8                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 2.70                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.52500                            
REMARK 200  R SYM FOR SHELL            (I) : 0.52500                            
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.500                              
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHENIX                                                
REMARK 200 STARTING MODEL: 3QYZ                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 46.32                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.29                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: PEG MME 2000, 0.1M MES PH 6.5, 0.1M      
REMARK 280  AMMONIUM SULFATE, 0.02M BETA-MERCAPTOETHANOL, 0.002M MAGNESIUM      
REMARK 280  SULFATE, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K            
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -X,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        0.00000            
REMARK 290   SMTRY2   2  0.000000  1.000000  0.000000       34.94400            
REMARK 290   SMTRY3   2  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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 580 ANGSTROM**2                           
REMARK 350 SURFACE AREA OF THE COMPLEX: 16260 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -9.0 KCAL/MOL                         
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     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     MET A     1                                                      
REMARK 465     ALA A     2                                                      
REMARK 465     ALA A     3                                                      
REMARK 465     ALA A     4                                                      
REMARK 465     ALA A     5                                                      
REMARK 465     ALA A     6                                                      
REMARK 465     ALA A     7                                                      
REMARK 465     GLY A     8                                                      
REMARK 465     GLY A    32                                                      
REMARK 465     ALA A    33                                                      
REMARK 465     LYS A   328                                                      
REMARK 465     PHE A   329                                                      
REMARK 465     ASP A   330                                                      
REMARK 465     MET A   331                                                      
REMARK 465     GLU A   332                                                      
REMARK 465     LEU A   333                                                      
REMARK 465     ASP A   334                                                      
REMARK 465     ASP A   335                                                      
REMARK 465     GLY A   355                                                      
REMARK 465     TYR A   356                                                      
REMARK 465     ARG A   357                                                      
REMARK 465     SER A   358                                                      
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     MET A  11    CG   SD   CE                                        
REMARK 470     PRO A 354    C    O                                              
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   OE1  GLU A   312     O    HOH A   501              2.19            
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 A  29      -58.78   -124.97                                   
REMARK 500    MET A  36      140.40   -177.07                                   
REMARK 500    ASP A 147       39.82   -145.35                                   
REMARK 500    ASP A 165       90.82     58.41                                   
REMARK 500    ASN A 199       13.85   -160.49                                   
REMARK 500    LEU A 292       46.40    -91.18                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue DVZ A 401                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue DMS A 402                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue DMS A 403                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 404                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 3QYZ   RELATED DB: PDB                                   
REMARK 900 CONTAINS THE SAME PROTEIN IN COMPLEX WITH ANOTHER ADENOSINE          
REMARK 900 DERIVATIVE                                                           
REMARK 900 RELATED ID: 6FI3   RELATED DB: PDB                                   
REMARK 900 CONTAINS THE SAME PROTEIN IN COMPLEX WITH ANOTHER ADENOSINE          
REMARK 900 DERIVATIVE                                                           
REMARK 900 RELATED ID: 6FI6   RELATED DB: PDB                                   
REMARK 900 CONTAINS THE SAME PROTEIN IN COMPLEX WITH ANOTHER ADENOSINE          
REMARK 900 DERIVATIVE                                                           
REMARK 900 RELATED ID: 6FJ0   RELATED DB: PDB                                   
REMARK 900 CONTAINS THE SAME PROTEIN IN COMPLEX WITH ANOTHER ADENOSINE          
REMARK 900 DERIVATIVE                                                           
REMARK 900 RELATED ID: 6FJB   RELATED DB: PDB                                   
REMARK 900 CONTAINS THE SAME PROTEIN IN COMPLEX WITH ANOTHER ADENOSINE          
REMARK 900 DERIVATIVE                                                           
REMARK 900 RELATED ID: 6FJZ   RELATED DB: PDB                                   
REMARK 900 CONTAINS THE SAME PROTEIN IN COMPLEX WITH ANOTHER ADENOSINE          
REMARK 900 DERIVATIVE                                                           
REMARK 900 RELATED ID: 6FLE   RELATED DB: PDB                                   
REMARK 900 CONTAINS THE SAME PROTEIN IN COMPLEX WITH ANOTHER ADENOSINE          
REMARK 900 DERIVATIVE                                                           
REMARK 900 RELATED ID: 6FLV   RELATED DB: PDB                                   
REMARK 900 CONTAINS THE SAME PROTEIN IN COMPLEX WITH ANOTHER ADENOSINE          
REMARK 900 DERIVATIVE                                                           
REMARK 900 RELATED ID: 6FMA   RELATED DB: PDB                                   
REMARK 900 CONTAINS THE SAME PROTEIN IN COMPLEX WITH ANOTHER ADENOSINE          
REMARK 900 DERIVATIVE                                                           
DBREF  6FN5 A    1   358  UNP    P63086   MK01_RAT         1    358             
SEQADV 6FN5 HIS A   -5  UNP  P63086              EXPRESSION TAG                 
SEQADV 6FN5 HIS A   -4  UNP  P63086              EXPRESSION TAG                 
SEQADV 6FN5 HIS A   -3  UNP  P63086              EXPRESSION TAG                 
SEQADV 6FN5 HIS A   -2  UNP  P63086              EXPRESSION TAG                 
SEQADV 6FN5 HIS A   -1  UNP  P63086              EXPRESSION TAG                 
SEQADV 6FN5 HIS A    0  UNP  P63086              EXPRESSION TAG                 
SEQRES   1 A  364  HIS HIS HIS HIS HIS HIS MET ALA ALA ALA ALA ALA ALA          
SEQRES   2 A  364  GLY PRO GLU MET VAL ARG GLY GLN VAL PHE ASP VAL GLY          
SEQRES   3 A  364  PRO ARG TYR THR ASN LEU SER TYR ILE GLY GLU GLY ALA          
SEQRES   4 A  364  TYR GLY MET VAL CYS SER ALA TYR ASP ASN LEU ASN LYS          
SEQRES   5 A  364  VAL ARG VAL ALA ILE LYS LYS ILE SER PRO PHE GLU HIS          
SEQRES   6 A  364  GLN THR TYR CYS GLN ARG THR LEU ARG GLU ILE LYS ILE          
SEQRES   7 A  364  LEU LEU ARG PHE ARG HIS GLU ASN ILE ILE GLY ILE ASN          
SEQRES   8 A  364  ASP ILE ILE ARG ALA PRO THR ILE GLU GLN MET LYS ASP          
SEQRES   9 A  364  VAL TYR ILE VAL GLN ASP LEU MET GLU THR ASP LEU TYR          
SEQRES  10 A  364  LYS LEU LEU LYS THR GLN HIS LEU SER ASN ASP HIS ILE          
SEQRES  11 A  364  CYS TYR PHE LEU TYR GLN ILE LEU ARG GLY LEU LYS TYR          
SEQRES  12 A  364  ILE HIS SER ALA ASN VAL LEU HIS ARG ASP LEU LYS PRO          
SEQRES  13 A  364  SER ASN LEU LEU LEU ASN THR THR CME ASP LEU LYS ILE          
SEQRES  14 A  364  CYS ASP PHE GLY LEU ALA ARG VAL ALA ASP PRO ASP HIS          
SEQRES  15 A  364  ASP HIS THR GLY PHE LEU THR GLU TYR VAL ALA THR ARG          
SEQRES  16 A  364  TRP TYR ARG ALA PRO GLU ILE MET LEU ASN SER LYS GLY          
SEQRES  17 A  364  TYR THR LYS SER ILE ASP ILE TRP SER VAL GLY CYS ILE          
SEQRES  18 A  364  LEU ALA GLU MET LEU SER ASN ARG PRO ILE PHE PRO GLY          
SEQRES  19 A  364  LYS HIS TYR LEU ASP GLN LEU ASN HIS ILE LEU GLY ILE          
SEQRES  20 A  364  LEU GLY SER PRO SER GLN GLU ASP LEU ASN CYS ILE ILE          
SEQRES  21 A  364  ASN LEU LYS ALA ARG ASN TYR LEU LEU SER LEU PRO HIS          
SEQRES  22 A  364  LYS ASN LYS VAL PRO TRP ASN ARG LEU PHE PRO ASN ALA          
SEQRES  23 A  364  ASP SER LYS ALA LEU ASP LEU LEU ASP LYS MET LEU THR          
SEQRES  24 A  364  PHE ASN PRO HIS LYS ARG ILE GLU VAL GLU GLN ALA LEU          
SEQRES  25 A  364  ALA HIS PRO TYR LEU GLU GLN TYR TYR ASP PRO SER ASP          
SEQRES  26 A  364  GLU PRO ILE ALA GLU ALA PRO PHE LYS PHE ASP MET GLU          
SEQRES  27 A  364  LEU ASP ASP LEU PRO LYS GLU LYS LEU LYS GLU LEU ILE          
SEQRES  28 A  364  PHE GLU GLU THR ALA ARG PHE GLN PRO GLY TYR ARG SER          
MODRES 6FN5 CME A  159  CYS  MODIFIED RESIDUE                                   
HET    CME  A 159      10                                                       
HET    DVZ  A 401      26                                                       
HET    DMS  A 402       4                                                       
HET    DMS  A 403       4                                                       
HET    SO4  A 404      10                                                       
HETNAM     CME S,S-(2-HYDROXYETHYL)THIOCYSTEINE                                 
HETNAM     DVZ [(2~{R},3~{S},4~{R},5~{R})-5-[6-AZANYL-8-(2-HYDROXY-2-           
HETNAM   2 DVZ  OXOETHYLSULFANYL)PURIN-9-YL]-3,4-BIS(OXIDANYL)OXOLAN-           
HETNAM   3 DVZ  2-YL]METHYLIMINO-AZANYLIDENE-AZANIUM                            
HETNAM     DMS DIMETHYL SULFOXIDE                                               
HETNAM     SO4 SULFATE ION                                                      
FORMUL   1  CME    C5 H11 N O3 S2                                               
FORMUL   2  DVZ    C12 H15 N8 O5 S 1+                                           
FORMUL   3  DMS    2(C2 H6 O S)                                                 
FORMUL   5  SO4    O4 S 2-                                                      
FORMUL   6  HOH   *186(H2 O)                                                    
HELIX    1 AA1 HIS A   59  PHE A   76  1                                  18    
HELIX    2 AA2 LEU A  110  GLN A  117  1                                   8    
HELIX    3 AA3 SER A  120  ALA A  141  1                                  22    
HELIX    4 AA4 LYS A  149  SER A  151  5                                   3    
HELIX    5 AA5 ASP A  173  ASP A  177  5                                   5    
HELIX    6 AA6 THR A  188  ARG A  192  5                                   5    
HELIX    7 AA7 ALA A  193  MET A  197  5                                   5    
HELIX    8 AA8 LYS A  205  ASN A  222  1                                  18    
HELIX    9 AA9 HIS A  230  GLY A  243  1                                  14    
HELIX   10 AB1 SER A  246  CYS A  252  1                                   7    
HELIX   11 AB2 ASN A  255  SER A  264  1                                  10    
HELIX   12 AB3 PRO A  272  PHE A  277  1                                   6    
HELIX   13 AB4 ASP A  281  LEU A  292  1                                  12    
HELIX   14 AB5 GLU A  301  ALA A  307  1                                   7    
HELIX   15 AB6 HIS A  308  GLU A  312  5                                   5    
HELIX   16 AB7 ASP A  316  GLU A  320  5                                   5    
HELIX   17 AB8 PRO A  337  THR A  349  1                                  13    
HELIX   18 AB9 ALA A  350  GLN A  353  5                                   4    
SHEET    1 AA1 2 GLU A  10  MET A  11  0                                        
SHEET    2 AA1 2 VAL A  16  PHE A  17 -1  O  PHE A  17   N  GLU A  10           
SHEET    1 AA2 5 TYR A  23  GLY A  30  0                                        
SHEET    2 AA2 5 GLY A  35  ASP A  42 -1  O  TYR A  41   N  THR A  24           
SHEET    3 AA2 5 VAL A  47  ILE A  54 -1  O  LYS A  53   N  MET A  36           
SHEET    4 AA2 5 VAL A  99  ASP A 104 -1  O  GLN A 103   N  ALA A  50           
SHEET    5 AA2 5 ASP A  86  ARG A  89 -1  N  ILE A  88   O  TYR A 100           
SHEET    1 AA3 3 THR A 108  ASP A 109  0                                        
SHEET    2 AA3 3 LEU A 153  LEU A 155 -1  O  LEU A 155   N  THR A 108           
SHEET    3 AA3 3 LEU A 161  ILE A 163 -1  O  LYS A 162   N  LEU A 154           
SHEET    1 AA4 2 VAL A 143  LEU A 144  0                                        
SHEET    2 AA4 2 ARG A 170  VAL A 171 -1  O  ARG A 170   N  LEU A 144           
LINK         C   THR A 158                 N   CME A 159     1555   1555  1.33  
LINK         C   CME A 159                 N   ASP A 160     1555   1555  1.33  
CISPEP   1 GLY A   20    PRO A   21          0         0.36                     
CISPEP   2 GLN A  353    PRO A  354          0        -3.98                     
SITE     1 AC1  9 GLY A  30  GLU A  31  VAL A  37  ALA A  50                    
SITE     2 AC1  9 LYS A  52  ASP A 104  MET A 106  ASP A 109                    
SITE     3 AC1  9 LYS A 112                                                     
SITE     1 AC2  1 THR A 116                                                     
SITE     1 AC3  4 LYS A 298  ARG A 299  GLN A 304  HOH A 572                    
SITE     1 AC4  4 ARG A 189  ARG A 192  TYR A 231  HOH A 527                    
CRYST1   49.425   69.888   59.452  90.00 109.52  90.00 P 1 21 1      2          
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      0.020233  0.000000  0.007173        0.00000                         
SCALE2      0.000000  0.014309  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.017846        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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