GenomeNet

Database: PDB
Entry: 6OT6
LinkDB: 6OT6
Original site: 6OT6 
HEADER    TRANSFERASE                             02-MAY-19   6OT6              
TITLE     RAT ERK2 D319N                                                        
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;                                                     
COMPND   9 MUTATION: 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 BL21;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   8 EXPRESSION_SYSTEM_VARIANT: ROSETTA II                                
KEYWDS    KINASE, MAPK, ERK, SEVENMAKER, TRANSFERASE                            
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    C.A.TAYLOR,E.J.GOLDSMITH,M.H.COBB                                     
REVDAT   3   14-AUG-19 6OT6    1       JRNL                                     
REVDAT   2   24-JUL-19 6OT6    1       JRNL                                     
REVDAT   1   10-JUL-19 6OT6    0                                                
JRNL        AUTH   C.A.TAYLOR 4TH,K.W.CORMIER,S.E.KEENAN,S.EARNEST,S.STIPPEC,   
JRNL        AUTH 2 C.WICHAIDIT,Y.C.JUANG,J.WANG,S.Y.SHVARTSMAN,E.J.GOLDSMITH,   
JRNL        AUTH 3 M.H.COBB                                                     
JRNL        TITL   FUNCTIONAL DIVERGENCE CAUSED BY MUTATIONS IN AN ENERGETIC    
JRNL        TITL 2 HOTSPOT IN ERK2.                                             
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 116 15514 2019              
JRNL        REFN                   ESSN 1091-6490                               
JRNL        PMID   31296562                                                     
JRNL        DOI    10.1073/PNAS.1905015116                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.65 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : PHENIX (1.11.1_2575: ???)                            
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) : 1.65                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 29.90                          
REMARK   3   MIN(FOBS/SIGMA_FOBS)              : 1.360                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 94.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 44142                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.170                           
REMARK   3   R VALUE            (WORKING SET) : 0.168                           
REMARK   3   FREE R VALUE                     : 0.201                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.180                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1846                            
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 29.9950 -  3.8772    0.98     3451   152  0.1506 0.1627        
REMARK   3     2  3.8772 -  3.0784    0.99     3426   146  0.1465 0.1876        
REMARK   3     3  3.0784 -  2.6896    0.97     3354   150  0.1613 0.1883        
REMARK   3     4  2.6896 -  2.4438    0.99     3389   147  0.1587 0.2026        
REMARK   3     5  2.4438 -  2.2687    0.99     3449   141  0.1564 0.1983        
REMARK   3     6  2.2687 -  2.1350    0.98     3352   153  0.1765 0.2146        
REMARK   3     7  2.1350 -  2.0281    0.97     3330   153  0.1683 0.1994        
REMARK   3     8  2.0281 -  1.9398    0.99     3382   148  0.1825 0.2125        
REMARK   3     9  1.9398 -  1.8652    0.99     3388   149  0.2123 0.2319        
REMARK   3    10  1.8652 -  1.8008    0.98     3376   144  0.1967 0.2520        
REMARK   3    11  1.8008 -  1.7445    0.96     3287   140  0.2042 0.2541        
REMARK   3    12  1.7445 -  1.6946    0.83     2825   132  0.2244 0.2745        
REMARK   3    13  1.6946 -  1.6500    0.66     2287    91  0.2410 0.2820        
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)     : 0.180            
REMARK   3   PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 19.480           
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : 13.47                          
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : NULL                                                 
REMARK   3    B22 (A**2) : NULL                                                 
REMARK   3    B33 (A**2) : NULL                                                 
REMARK   3    B12 (A**2) : NULL                                                 
REMARK   3    B13 (A**2) : NULL                                                 
REMARK   3    B23 (A**2) : NULL                                                 
REMARK   3                                                                      
REMARK   3  TWINNING INFORMATION.                                               
REMARK   3   FRACTION: NULL                                                     
REMARK   3   OPERATOR: NULL                                                     
REMARK   3                                                                      
REMARK   3  DEVIATIONS FROM IDEAL VALUES.                                       
REMARK   3                 RMSD          COUNT                                  
REMARK   3   BOND      :  0.005           3006                                  
REMARK   3   ANGLE     :  0.703           4092                                  
REMARK   3   CHIRALITY :  0.048            449                                  
REMARK   3   PLANARITY :  0.005            529                                  
REMARK   3   DIHEDRAL  : 15.332           1154                                  
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : NULL                                       
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 6OT6 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-MAY-19.                  
REMARK 100 THE DEPOSITION ID IS D_1000241230.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 20-JUL-17                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 7.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : Y                                  
REMARK 200  RADIATION SOURCE               : APS                                
REMARK 200  BEAMLINE                       : 19-ID                              
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : .97903                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : ADSC QUANTUM 315R                  
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : HKL-3000                           
REMARK 200  DATA SCALING SOFTWARE          : HKL-3000                           
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 45537                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.650                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 50.000                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.0                               
REMARK 200  DATA REDUNDANCY                : 7.400                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR THE DATA SET  : 18.9000                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.65                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.68                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 96.4                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 6.80                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200  <I/SIGMA(I)> FOR SHELL         : 1.900                              
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: 1ERK                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 49.84                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.45                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 7.5 MG/ML ERK2 D319N IN 25 MM TRIS-CL,   
REMARK 280  PH 7.5, 100 MM NACL, 1 MM EDTA, 5 MM DTT WAS MIXED WITH AN EQUAL    
REMARK 280  VOLUME OF RESERVOIR SOLUTION CONTAINING 1.5 M AMMONIUM SULFATE,     
REMARK 280  100 MM HEPES PH 7.75, AND 2% (V/V) PEG 500 MME, VAPOR DIFFUSION,    
REMARK 280  HANGING DROP, TEMPERATURE 298K                                      
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       35.23200            
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 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     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     ASP A   330                                                      
REMARK 465     MET A   331                                                      
REMARK 465     ARG A   357                                                      
REMARK 465     SER A   358                                                      
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   H    ASN A   279     O    HOH A   520              1.53            
REMARK 500  HH12  ARG A    65     O    HOH A   523              1.54            
REMARK 500   O    HOH A   670     O    HOH A   765              1.88            
REMARK 500   O    HOH A   520     O    HOH A   799              1.89            
REMARK 500   O2   SO4 A   401     O    HOH A   501              1.91            
REMARK 500   O    HOH A   834     O    HOH A   862              1.91            
REMARK 500   O    HOH A   828     O    HOH A   843              1.92            
REMARK 500   O    HOH A   745     O    HOH A   810              1.93            
REMARK 500   OD1  ASN A   236     O    HOH A   502              1.93            
REMARK 500   OE2  GLU A   107     O    HOH A   503              1.94            
REMARK 500   O    HOH A   808     O    HOH A   862              1.95            
REMARK 500   O    HOH A   825     O    HOH A   850              1.95            
REMARK 500   OE1  GLU A   339     O    HOH A   504              1.95            
REMARK 500   O    HOH A   642     O    HOH A   890              1.95            
REMARK 500   O    HOH A   567     O    HOH A   882              1.96            
REMARK 500   O    HOH A   507     O    HOH A   627              1.98            
REMARK 500   O    HOH A   834     O    HOH A   854              1.98            
REMARK 500   O    HOH A   797     O    HOH A   877              1.99            
REMARK 500   O    HOH A   823     O    HOH A   828              1.99            
REMARK 500   OE2  GLU A   107     O    HOH A   505              2.00            
REMARK 500   O    HOH A   741     O    HOH A   784              2.02            
REMARK 500   O    HOH A   671     O    HOH A   759              2.03            
REMARK 500   O    HOH A   850     O    HOH A   882              2.04            
REMARK 500   O    HOH A   544     O    HOH A   718              2.04            
REMARK 500   O    HOH A   829     O    HOH A   853              2.05            
REMARK 500   O    HOH A   758     O    HOH A   761              2.06            
REMARK 500   O    HOH A   539     O    HOH A   627              2.06            
REMARK 500   O    HOH A   899     O    HOH A   900              2.08            
REMARK 500   O    HOH A   531     O    HOH A   541              2.10            
REMARK 500   O    HOH A   607     O    HOH A   749              2.11            
REMARK 500   O    HOH A   531     O    HOH A   686              2.12            
REMARK 500   O    HOH A   504     O    HOH A   720              2.12            
REMARK 500   O    HOH A   884     O    HOH A   897              2.12            
REMARK 500   O    HOH A   900     O    HOH A   902              2.13            
REMARK 500   O    HOH A   738     O    HOH A   867              2.13            
REMARK 500   O    HOH A   820     O    HOH A   838              2.15            
REMARK 500   O    HOH A   814     O    HOH A   850              2.17            
REMARK 500   NH1  ARG A   259     O    HOH A   506              2.17            
REMARK 500   O    HOH A   586     O    HOH A   658              2.17            
REMARK 500   NH1  ARG A    68     O    HOH A   507              2.18            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH A   818     O    HOH A   841     1455     2.11            
REMARK 500   O    HOH A   503     O    HOH A   736     1455     2.12            
REMARK 500   O    HOH A   614     O    HOH A   870     1656     2.17            
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 147       42.90   -148.47                                   
REMARK 500    ASP A 165       79.62     66.48                                   
REMARK 500    ASP A 173       67.64   -153.53                                   
REMARK 500    ASN A 199       21.24   -163.78                                   
REMARK 500    LEU A 292       48.30   -102.69                                   
REMARK 500    LEU A 292       48.30    -92.22                                   
REMARK 500    ASP A 316       87.97   -158.68                                   
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 901        DISTANCE =  5.85 ANGSTROMS                       
REMARK 525    HOH A 902        DISTANCE =  6.00 ANGSTROMS                       
REMARK 525    HOH A 903        DISTANCE =  6.13 ANGSTROMS                       
REMARK 525    HOH A 904        DISTANCE =  6.71 ANGSTROMS                       
REMARK 525    HOH A 905        DISTANCE =  7.09 ANGSTROMS                       
REMARK 525    HOH A 906        DISTANCE =  7.40 ANGSTROMS                       
REMARK 525    HOH A 907        DISTANCE =  7.40 ANGSTROMS                       
REMARK 525    HOH A 908        DISTANCE =  7.64 ANGSTROMS                       
REMARK 525    HOH A 909        DISTANCE =  7.95 ANGSTROMS                       
REMARK 525    HOH A 910        DISTANCE =  8.50 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for residue SO4 A 401                 
DBREF  6OT6 A    1   358  UNP    P63086   MK01_RAT         1    358             
SEQADV 6OT6 ASN A  319  UNP  P63086    ASP   319 ENGINEERED MUTATION            
SEQRES   1 A  358  MET ALA ALA ALA ALA ALA ALA GLY PRO GLU MET VAL ARG          
SEQRES   2 A  358  GLY GLN VAL PHE ASP VAL GLY PRO ARG TYR THR ASN LEU          
SEQRES   3 A  358  SER TYR ILE GLY GLU GLY ALA TYR GLY MET VAL CYS SER          
SEQRES   4 A  358  ALA TYR ASP ASN LEU ASN LYS VAL ARG VAL ALA ILE LYS          
SEQRES   5 A  358  LYS ILE SER PRO PHE GLU HIS GLN THR TYR CYS GLN ARG          
SEQRES   6 A  358  THR LEU ARG GLU ILE LYS ILE LEU LEU ARG PHE ARG HIS          
SEQRES   7 A  358  GLU ASN ILE ILE GLY ILE ASN ASP ILE ILE ARG ALA PRO          
SEQRES   8 A  358  THR ILE GLU GLN MET LYS ASP VAL TYR ILE VAL GLN ASP          
SEQRES   9 A  358  LEU MET GLU THR ASP LEU TYR LYS LEU LEU LYS THR GLN          
SEQRES  10 A  358  HIS LEU SER ASN ASP HIS ILE CYS TYR PHE LEU TYR GLN          
SEQRES  11 A  358  ILE LEU ARG GLY LEU LYS TYR ILE HIS SER ALA ASN VAL          
SEQRES  12 A  358  LEU HIS ARG ASP LEU LYS PRO SER ASN LEU LEU LEU ASN          
SEQRES  13 A  358  THR THR CYS ASP LEU LYS ILE CYS ASP PHE GLY LEU ALA          
SEQRES  14 A  358  ARG VAL ALA ASP PRO ASP HIS ASP HIS THR GLY PHE LEU          
SEQRES  15 A  358  THR GLU TYR VAL ALA THR ARG TRP TYR ARG ALA PRO GLU          
SEQRES  16 A  358  ILE MET LEU ASN SER LYS GLY TYR THR LYS SER ILE ASP          
SEQRES  17 A  358  ILE TRP SER VAL GLY CYS ILE LEU ALA GLU MET LEU SER          
SEQRES  18 A  358  ASN ARG PRO ILE PHE PRO GLY LYS HIS TYR LEU ASP GLN          
SEQRES  19 A  358  LEU ASN HIS ILE LEU GLY ILE LEU GLY SER PRO SER GLN          
SEQRES  20 A  358  GLU ASP LEU ASN CYS ILE ILE ASN LEU LYS ALA ARG ASN          
SEQRES  21 A  358  TYR LEU LEU SER LEU PRO HIS LYS ASN LYS VAL PRO TRP          
SEQRES  22 A  358  ASN ARG LEU PHE PRO ASN ALA ASP SER LYS ALA LEU ASP          
SEQRES  23 A  358  LEU LEU ASP LYS MET LEU THR PHE ASN PRO HIS LYS ARG          
SEQRES  24 A  358  ILE GLU VAL GLU GLN ALA LEU ALA HIS PRO TYR LEU GLU          
SEQRES  25 A  358  GLN TYR TYR ASP PRO SER ASN GLU PRO ILE ALA GLU ALA          
SEQRES  26 A  358  PRO PHE LYS PHE ASP MET GLU LEU ASP ASP LEU PRO LYS          
SEQRES  27 A  358  GLU LYS LEU LYS GLU LEU ILE PHE GLU GLU THR ALA ARG          
SEQRES  28 A  358  PHE GLN PRO GLY TYR ARG SER                                  
HET    SO4  A 401       5                                                       
HETNAM     SO4 SULFATE ION                                                      
FORMUL   2  SO4    O4 S 2-                                                      
FORMUL   3  HOH   *410(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  ASN A  199  1                                   7    
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  LEU A  265  1                                  11    
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 MET A  11  VAL A  12  0                                        
SHEET    2 AA1 2 GLN A  15  VAL A  16 -1  O  GLN A  15   N  VAL A  12           
SHEET    1 AA2 5 TYR A  23  GLU A  31  0                                        
SHEET    2 AA2 5 MET A  36  ASP A  42 -1  O  TYR A  41   N  THR A  24           
SHEET    3 AA2 5 VAL A  47  ILE A  54 -1  O  ILE A  51   N  CYS A  38           
SHEET    4 AA2 5 VAL A  99  ASP A 104 -1  O  VAL A  99   N  ILE A  54           
SHEET    5 AA2 5 ASP A  86  ILE A  88 -1  N  ASP A  86   O  VAL A 102           
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           
SITE     1 AC1  6 ARG A 189  ARG A 192  TYR A 231  HOH A 501                    
SITE     2 AC1  6 HOH A 602  HOH A 634                                          
CRYST1   48.993   70.464   60.697  90.00 109.70  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      0.020411  0.000000  0.007309        0.00000                         
SCALE2      0.000000  0.014192  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.017500        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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