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Database: PDB
Entry: 4GT3
LinkDB: 4GT3
Original site: 4GT3 
HEADER    TRANSFERASE                             28-AUG-12   4GT3              
TITLE     ATP-BOUND FORM OF THE ERK2 KINASE                                     
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: MITOGEN-ACTIVATED PROTEIN KINASE 1;                        
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: MAP KINASE 1, MAPK 1, ERT1, EXTRACELLULAR SIGNAL-REGULATED  
COMPND   5 KINASE 2, ERK-2, MAP KINASE ISOFORM P42, P42-MAPK, MITOGEN-ACTIVATED 
COMPND   6 PROTEIN KINASE 2, MAP KINASE 2, 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: BROWN RAT,RAT,RATS;                                 
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    KINASE, TRANSFERASE                                                   
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    E.POZHARSKI,J.ZHANG,P.SHAPIRO                                         
REVDAT   1   12-SEP-12 4GT3    0                                                
JRNL        AUTH   E.POZHARSKI,J.ZHANG,P.SHAPIRO                                
JRNL        TITL   ATP-BOUND FORM OF THE ERK2 KINASE                            
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   2                                                                      
REMARK   2 RESOLUTION.    1.68 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.7.0029                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.68                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 38.29                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
REMARK   3   COMPLETENESS FOR RANGE        (%) : 96.3                           
REMARK   3   NUMBER OF REFLECTIONS             : 41255                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.168                           
REMARK   3   R VALUE            (WORKING SET) : 0.166                           
REMARK   3   FREE R VALUE                     : 0.200                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 5.000                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 2071                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 1.68                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 1.72                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 2895                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 96.33                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.4010                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 149                          
REMARK   3   BIN FREE R VALUE                    : 0.4380                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2779                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 58                                      
REMARK   3   SOLVENT ATOMS            : 200                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 38.74                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : -0.72000                                             
REMARK   3    B22 (A**2) : 2.39000                                              
REMARK   3    B33 (A**2) : -1.23000                                             
REMARK   3    B12 (A**2) : 0.00000                                              
REMARK   3    B13 (A**2) : -0.43000                                             
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.100         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.099         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.069         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 4.331         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.974                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.963                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  3074 ; 0.022 ; 0.019       
REMARK   3   BOND LENGTHS OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  4204 ; 2.292 ; 1.983       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  NULL ;  NULL ;  NULL       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   386 ; 6.420 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):   143 ;38.740 ;23.706       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   511 ;15.590 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    20 ;20.294 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   466 ; 0.175 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2346 ; 0.013 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 14                                         
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A     9        A    30                          
REMARK   3    ORIGIN FOR THE GROUP (A): -11.2924  18.1167   1.0977              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.3447 T22:   0.3674                                     
REMARK   3      T33:   0.2162 T12:   0.1843                                     
REMARK   3      T13:   0.0023 T23:   0.1386                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   8.0013 L22:   8.2947                                     
REMARK   3      L33:  10.1613 L12:   1.7982                                     
REMARK   3      L13:  -2.4065 L23:   0.2490                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0237 S12:   0.4113 S13:   0.9507                       
REMARK   3      S21:  -0.2594 S22:   0.5907 S23:   0.3581                       
REMARK   3      S31:  -1.5542 S32:  -0.9317 S33:  -0.5670                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 2                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    31        A    38                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -1.0130  20.0280   6.9963              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.4604 T22:   0.1750                                     
REMARK   3      T33:   0.2650 T12:  -0.0125                                     
REMARK   3      T13:   0.0203 T23:  -0.0980                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  27.4788 L22:   3.4983                                     
REMARK   3      L33:   5.2553 L12:   1.1920                                     
REMARK   3      L13: -11.2111 L23:  -2.0154                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.3104 S12:  -0.5618 S13:   1.0361                       
REMARK   3      S21:   0.6870 S22:   0.0385 S23:  -0.1351                       
REMARK   3      S31:  -0.4538 S32:   0.1893 S33:  -0.3489                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 3                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    39        A    59                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -8.4405  12.1302   2.9876              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2099 T22:   0.2490                                     
REMARK   3      T33:   0.1158 T12:   0.0375                                     
REMARK   3      T13:  -0.0257 T23:   0.0346                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.9472 L22:   2.9947                                     
REMARK   3      L33:   6.0291 L12:   0.6599                                     
REMARK   3      L13:  -4.4090 L23:  -2.3297                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.1180 S12:   0.3141 S13:   0.2346                       
REMARK   3      S21:   0.0732 S22:   0.3856 S23:   0.2697                       
REMARK   3      S31:  -0.5514 S32:  -0.8125 S33:  -0.2676                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 4                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    60        A    71                          
REMARK   3    ORIGIN FOR THE GROUP (A):   9.5483  10.3751   4.5938              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1257 T22:   0.1974                                     
REMARK   3      T33:   0.1055 T12:  -0.0551                                     
REMARK   3      T13:  -0.0704 T23:   0.0223                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.9926 L22:  13.6793                                     
REMARK   3      L33:   7.7798 L12:   4.9370                                     
REMARK   3      L13:  -1.1800 L23:  -2.5872                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0097 S12:  -0.0832 S13:   0.1490                       
REMARK   3      S21:   0.3782 S22:  -0.0714 S23:  -0.4111                       
REMARK   3      S31:  -0.4003 S32:   0.6329 S33:   0.0811                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 5                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A    72        A   107                          
REMARK   3    ORIGIN FOR THE GROUP (A):  -2.3657   6.5086   3.5921              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1380 T22:   0.1234                                     
REMARK   3      T33:   0.0971 T12:  -0.0053                                     
REMARK   3      T13:  -0.0295 T23:   0.0243                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.1501 L22:   0.8182                                     
REMARK   3      L33:   4.2970 L12:  -0.3211                                     
REMARK   3      L13:   0.7106 L23:  -1.3209                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0014 S12:  -0.0306 S13:  -0.0191                       
REMARK   3      S21:  -0.1017 S22:   0.0973 S23:   0.1039                       
REMARK   3      S31:  -0.0135 S32:  -0.1683 S33:  -0.0959                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 6                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   108        A   174                          
REMARK   3    ORIGIN FOR THE GROUP (A):   0.0550   6.1507  22.2607              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0357 T22:   0.0365                                     
REMARK   3      T33:   0.0600 T12:   0.0274                                     
REMARK   3      T13:   0.0095 T23:  -0.0026                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.0138 L22:   2.1886                                     
REMARK   3      L33:   1.9360 L12:  -0.4751                                     
REMARK   3      L13:   0.1365 L23:   0.5932                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0507 S12:  -0.0217 S13:   0.2721                       
REMARK   3      S21:  -0.0970 S22:  -0.0530 S23:   0.1420                       
REMARK   3      S31:  -0.1739 S32:  -0.2477 S33:   0.0022                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 7                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   175        A   185                          
REMARK   3    ORIGIN FOR THE GROUP (A):  24.8660   9.4356  20.1202              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1599 T22:   0.2042                                     
REMARK   3      T33:   0.1811 T12:  -0.0033                                     
REMARK   3      T13:   0.0041 T23:  -0.0601                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   5.1062 L22:  12.2774                                     
REMARK   3      L33:   4.9041 L12:   6.3496                                     
REMARK   3      L13:   3.1783 L23:   5.7625                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.3864 S12:   0.5521 S13:   0.0062                       
REMARK   3      S21:  -0.4525 S22:   0.4485 S23:  -0.0256                       
REMARK   3      S31:  -0.3025 S32:   0.1529 S33:  -0.0620                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 8                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   186        A   236                          
REMARK   3    ORIGIN FOR THE GROUP (A):  12.3957  12.8132  27.3849              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0616 T22:   0.0163                                     
REMARK   3      T33:   0.1604 T12:  -0.0073                                     
REMARK   3      T13:   0.0165 T23:  -0.0064                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   3.4119 L22:   1.4732                                     
REMARK   3      L33:   2.5389 L12:   0.7351                                     
REMARK   3      L13:   0.7883 L23:   0.2241                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0354 S12:   0.0711 S13:   0.5621                       
REMARK   3      S21:  -0.0178 S22:  -0.0086 S23:  -0.0607                       
REMARK   3      S31:  -0.2854 S32:   0.0174 S33:   0.0439                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 9                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   237        A   252                          
REMARK   3    ORIGIN FOR THE GROUP (A):  21.8747   9.3184  37.5709              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1821 T22:   0.1198                                     
REMARK   3      T33:   0.1619 T12:  -0.0050                                     
REMARK   3      T13:  -0.0105 T23:  -0.0069                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.3989 L22:   1.5473                                     
REMARK   3      L33:   3.6956 L12:   3.1941                                     
REMARK   3      L13:   1.1303 L23:  -0.2792                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1475 S12:  -0.3872 S13:   0.2081                       
REMARK   3      S21:   0.0277 S22:  -0.1996 S23:   0.0701                       
REMARK   3      S31:   0.1887 S32:   0.0609 S33:   0.0522                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 10                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   253        A   294                          
REMARK   3    ORIGIN FOR THE GROUP (A):  15.5330   9.6835  38.3349              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0968 T22:   0.0834                                     
REMARK   3      T33:   0.0674 T12:  -0.0077                                     
REMARK   3      T13:   0.0076 T23:  -0.0365                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   2.3719 L22:   1.7505                                     
REMARK   3      L33:   1.4126 L12:   1.8121                                     
REMARK   3      L13:   0.8493 L23:   0.0135                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1853 S12:  -0.3246 S13:   0.0668                       
REMARK   3      S21:   0.1828 S22:  -0.2383 S23:   0.0260                       
REMARK   3      S31:   0.0111 S32:  -0.1280 S33:   0.0530                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 11                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   295        A   310                          
REMARK   3    ORIGIN FOR THE GROUP (A):   9.8111  -2.4387  31.9614              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0850 T22:   0.0465                                     
REMARK   3      T33:   0.0711 T12:  -0.0058                                     
REMARK   3      T13:  -0.0386 T23:   0.0098                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   7.3188 L22:   2.1864                                     
REMARK   3      L33:   1.8202 L12:   2.7909                                     
REMARK   3      L13:  -0.3624 L23:   1.0253                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.1138 S12:  -0.0983 S13:  -0.3518                       
REMARK   3      S21:   0.2671 S22:   0.0214 S23:  -0.3120                       
REMARK   3      S31:   0.2018 S32:  -0.0245 S33:  -0.1352                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 12                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   311        A   328                          
REMARK   3    ORIGIN FOR THE GROUP (A):   0.5648  -8.0897  22.8362              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0375 T22:   0.0607                                     
REMARK   3      T33:   0.1846 T12:   0.0318                                     
REMARK   3      T13:  -0.0240 T23:  -0.0179                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   4.2032 L22:   4.5057                                     
REMARK   3      L33:   2.3925 L12:   3.7132                                     
REMARK   3      L13:  -0.3847 L23:  -0.2526                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.0200 S12:   0.0837 S13:  -0.4229                       
REMARK   3      S21:  -0.0639 S22:  -0.0099 S23:   0.0330                       
REMARK   3      S31:   0.1447 S32:  -0.1206 S33:  -0.0101                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 13                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   329        A   334                          
REMARK   3    ORIGIN FOR THE GROUP (A):  16.8693   2.2610   4.8617              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.2788 T22:   0.4283                                     
REMARK   3      T33:   0.2935 T12:  -0.0122                                     
REMARK   3      T13:   0.0485 T23:  -0.0092                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:  13.9994 L22:  28.9177                                     
REMARK   3      L33:  14.4262 L12: -16.8826                                     
REMARK   3      L13:   3.2691 L23: -14.7551                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:   0.6330 S12:   0.5741 S13:   0.0464                       
REMARK   3      S21:  -1.0963 S22:  -0.8112 S23:  -0.1558                       
REMARK   3      S31:   0.6047 S32:   0.3203 S33:   0.1782                       
REMARK   3                                                                      
REMARK   3   TLS GROUP : 14                                                     
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A   335        A   356                          
REMARK   3    ORIGIN FOR THE GROUP (A):   5.8066   5.6694  -5.0783              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.1208 T22:   0.1183                                     
REMARK   3      T33:   0.0615 T12:   0.0037                                     
REMARK   3      T13:  -0.0253 T23:   0.0135                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   9.2127 L22:   4.5896                                     
REMARK   3      L33:   6.1940 L12:   1.2297                                     
REMARK   3      L13:   0.4072 L23:   0.5224                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0579 S12:   0.0532 S13:  -0.4061                       
REMARK   3      S21:  -0.3591 S22:   0.0598 S23:  -0.2449                       
REMARK   3      S31:   0.2115 S32:   0.5058 S33:  -0.0019                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : MASK                                                 
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN USED IF PRESENT IN    
REMARK   3  THE INPUT U VALUES: WITH TLS ADDED                                  
REMARK   4                                                                      
REMARK   4 4GT3 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-SEP-12.                  
REMARK 100 THE RCSB ID CODE IS RCSB074598.                                      
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 18-JUN-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) : Y                                  
REMARK 200  RADIATION SOURCE               : SSRL                               
REMARK 200  BEAMLINE                       : BL12-2                             
REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 0.9795                             
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : NULL                               
REMARK 200  DETECTOR MANUFACTURER          : NULL                               
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : XSCALE                             
REMARK 200  DATA SCALING SOFTWARE          : SCALA                              
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 74850                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.357                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 38.302                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 92.6                               
REMARK 200  DATA REDUNDANCY                : 3.500                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : 0.05500                            
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) : 1.36                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : 1.43                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : 73.5                               
REMARK 200  DATA REDUNDANCY IN SHELL       : 3.30                               
REMARK 200  R MERGE FOR SHELL          (I) : 0.26900                            
REMARK 200  R SYM FOR SHELL            (I) : 0.26914                            
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: NULL                                                  
REMARK 200 STARTING MODEL: NULL                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 45.44                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.25                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 0.1 M MES PH 6.5, 5% PEG400, 2M          
REMARK 280  AMMONIUM SULFATE, SITTING DROP VAPOR DIFFUSION, TEMPERATURE 295K    
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       34.62950            
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     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     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     GLU A  10    CG   CD   OE1  OE2                                  
REMARK 470     MET A  11    CG   SD   CE                                        
REMARK 470     VAL A  12    CG1  CG2                                            
REMARK 470     ARG A  13    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     GLN A  15    CG   CD   OE1  NE2                                  
REMARK 470     VAL A  16    CG1  CG2                                            
REMARK 470     ASN A  25    CG   OD1  ND2                                       
REMARK 470     LYS A  52    CD   CE   NZ                                        
REMARK 470     GLU A  58    CG   CD   OE1  OE2                                  
REMARK 470     LYS A 112    CD   CE   NZ                                        
REMARK 470     GLU A 184    CG   CD   OE1  OE2                                  
REMARK 470     LYS A 201    CE   NZ                                             
REMARK 470     ARG A 223    NE   CZ   NH1  NH2                                  
REMARK 470     LYS A 229    CG   CD   CE   NZ                                   
REMARK 470     LYS A 257    CE   NZ                                             
REMARK 470     LYS A 268    CE   NZ                                             
REMARK 470     ARG A 275    CG   CD   NE   CZ   NH1  NH2                        
REMARK 470     LYS A 328    CG   CD   CE   NZ                                   
REMARK 470     ASP A 334    CG   OD1  OD2                                       
REMARK 470     ASP A 335    CG   OD1  OD2                                       
REMARK 470     LYS A 340    CG   CD   CE   NZ                                   
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   O    HOH A   542     O    HOH A   605              1.97            
REMARK 500   NE2  HIS A   178     O    HOH A   643              2.09            
REMARK 500   O    HOH A   637     O    HOH A   670              2.16            
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   527     O    HOH A   565     1454     2.12            
REMARK 500   O    HOH A   558     O    HOH A   573     1656     2.18            
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  75   NE  -  CZ  -  NH1 ANGL. DEV. =  -4.6 DEGREES          
REMARK 500    ARG A 192   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.1 DEGREES          
REMARK 500    ASP A 249   CB  -  CG  -  OD1 ANGL. DEV. =   5.8 DEGREES          
REMARK 500    ASP A 249   CB  -  CG  -  OD2 ANGL. DEV. =  -6.4 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    ARG A  13       73.76     24.67                                   
REMARK 500    ASN A  25       71.76     37.74                                   
REMARK 500    TYR A  34       31.30   -158.54                                   
REMARK 500    ARG A 146      -14.59     79.79                                   
REMARK 500    ASP A 165       76.71     66.94                                   
REMARK 500    ASP A 173       70.66   -151.17                                   
REMARK 500    ASN A 199       20.96   -159.16                                   
REMARK 500    PHE A 226       65.92   -117.21                                   
REMARK 500    HIS A 230     -176.23   -175.14                                   
REMARK 500    LEU A 292       48.39    -94.02                                   
REMARK 500    ASP A 334      -63.72    -23.11                                   
REMARK 500    ASP A 335      -77.72    143.30                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
REMARK 500                                                                      
REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR                        
REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE                                    
REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
REMARK 500                                                                      
REMARK 500  M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                 
REMARK 500    ASP A 334        24.8      L          L   OUTSIDE RANGE           
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 693        DISTANCE =  5.08 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 404  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HOH A 656   O                                                      
REMARK 620 2 HOH A 698   O    94.4                                              
REMARK 620 3 HOH A 618   O    88.1  94.2                                        
REMARK 620 4 HOH A 639   O    92.2 170.8  92.4                                  
REMARK 620 5 HOH A 699   O   171.3  82.8  83.9  91.6                            
REMARK 620 6 HOH A 657   O    96.7  81.2 173.6  91.8  91.1                      
REMARK 620 N                    1     2     3     4     5                       
REMARK 620                                                                      
REMARK 620 COORDINATION ANGLES FOR:  M RES CSSEQI METAL                         
REMARK 620                              MG A 403  MG                            
REMARK 620 N RES CSSEQI ATOM                                                    
REMARK 620 1 HOH A 660   O                                                      
REMARK 620 2 HOH A 588   O    89.2                                              
REMARK 620 3 ATP A 402   O2B  92.1 166.1                                        
REMARK 620 4 ASN A 152   OD1  89.9 101.0  92.8                                  
REMARK 620 5 ATP A 402   O2G  89.3  88.2  78.0 170.8                            
REMARK 620 6 ASP A 165   OD2 164.8  75.6 102.7  93.0  90.1                      
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 GOL A 401                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ATP A 402                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC3                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 403                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC4                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MG A 404                  
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC5                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 405                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC6                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GOL A 406                 
REMARK 800                                                                      
REMARK 800 SITE_IDENTIFIER: AC7                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PEG A 407                 
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 4GSB   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 4GVA   RELATED DB: PDB                                   
DBREF  4GT3 A    1   358  UNP    P63086   MK01_RAT         1    358             
SEQADV 4GT3 HIS A   -5  UNP  P63086              EXPRESSION TAG                 
SEQADV 4GT3 HIS A   -4  UNP  P63086              EXPRESSION TAG                 
SEQADV 4GT3 HIS A   -3  UNP  P63086              EXPRESSION TAG                 
SEQADV 4GT3 HIS A   -2  UNP  P63086              EXPRESSION TAG                 
SEQADV 4GT3 HIS A   -1  UNP  P63086              EXPRESSION TAG                 
SEQADV 4GT3 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 4GT3 CME A  159  CYS  S,S-(2-HYDROXYETHYL)THIOCYSTEINE                   
HET    CME  A 159      10                                                       
HET    GOL  A 401       6                                                       
HET    ATP  A 402      31                                                       
HET     MG  A 403       1                                                       
HET     MG  A 404       1                                                       
HET    GOL  A 405       6                                                       
HET    GOL  A 406       6                                                       
HET    PEG  A 407       7                                                       
HETNAM     CME S,S-(2-HYDROXYETHYL)THIOCYSTEINE                                 
HETNAM     GOL GLYCEROL                                                         
HETNAM     ATP ADENOSINE-5'-TRIPHOSPHATE                                        
HETNAM      MG MAGNESIUM ION                                                    
HETNAM     PEG DI(HYDROXYETHYL)ETHER                                            
HETSYN     GOL GLYCERIN; PROPANE-1,2,3-TRIOL                                    
FORMUL   1  CME    C5 H11 N O3 S2                                               
FORMUL   2  GOL    3(C3 H8 O3)                                                  
FORMUL   3  ATP    C10 H16 N5 O13 P3                                            
FORMUL   4   MG    2(MG 2+)                                                     
FORMUL   8  PEG    C4 H10 O3                                                    
FORMUL   9  HOH   *200(H2 O)                                                    
HELIX    1   1 HIS A   59  PHE A   76  1                                  18    
HELIX    2   2 LEU A  110  GLN A  117  1                                   8    
HELIX    3   3 SER A  120  ALA A  141  1                                  22    
HELIX    4   4 LYS A  149  SER A  151  5                                   3    
HELIX    5   5 ASP A  173  ASP A  177  5                                   5    
HELIX    6   6 THR A  188  ARG A  192  5                                   5    
HELIX    7   7 ALA A  193  ASN A  199  1                                   7    
HELIX    8   8 LYS A  205  ASN A  222  1                                  18    
HELIX    9   9 HIS A  230  GLY A  243  1                                  14    
HELIX   10  10 SER A  246  CYS A  252  1                                   7    
HELIX   11  11 ASN A  255  LEU A  265  1                                  11    
HELIX   12  12 PRO A  272  PHE A  277  1                                   6    
HELIX   13  13 ASP A  281  LEU A  292  1                                  12    
HELIX   14  14 GLU A  301  ALA A  307  1                                   7    
HELIX   15  15 HIS A  308  GLU A  312  5                                   5    
HELIX   16  16 ASP A  316  GLU A  320  5                                   5    
HELIX   17  17 PRO A  337  THR A  349  1                                  13    
HELIX   18  18 ALA A  350  GLN A  353  5                                   4    
SHEET    1   A 5 TYR A  23  GLU A  31  0                                        
SHEET    2   A 5 GLY A  35  ASP A  42 -1  O  VAL A  37   N  GLY A  30           
SHEET    3   A 5 VAL A  47  ILE A  54 -1  O  VAL A  49   N  ALA A  40           
SHEET    4   A 5 VAL A  99  ASP A 104 -1  O  VAL A  99   N  ILE A  54           
SHEET    5   A 5 ASP A  86  ILE A  88 -1  N  ASP A  86   O  VAL A 102           
SHEET    1   B 3 THR A 108  ASP A 109  0                                        
SHEET    2   B 3 LEU A 153  LEU A 155 -1  O  LEU A 155   N  THR A 108           
SHEET    3   B 3 LEU A 161  ILE A 163 -1  O  LYS A 162   N  LEU A 154           
SHEET    1   C 2 VAL A 143  LEU A 144  0                                        
SHEET    2   C 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  1.32  
LINK         C   CME A 159                 N   ASP A 160     1555   1555  1.33  
LINK        MG    MG A 404                 O   HOH A 656     1555   1555  1.87  
LINK        MG    MG A 404                 O   HOH A 698     1555   1555  2.01  
LINK        MG    MG A 403                 O   HOH A 660     1555   1555  2.02  
LINK        MG    MG A 404                 O   HOH A 618     1555   1555  2.02  
LINK        MG    MG A 403                 O   HOH A 588     1555   1555  2.03  
LINK        MG    MG A 404                 O   HOH A 639     1555   1555  2.04  
LINK         O2B ATP A 402                MG    MG A 403     1555   1555  2.08  
LINK         OD1 ASN A 152                MG    MG A 403     1555   1555  2.08  
LINK        MG    MG A 404                 O   HOH A 699     1555   1555  2.14  
LINK        MG    MG A 404                 O   HOH A 657     1555   1555  2.22  
LINK         O2G ATP A 402                MG    MG A 403     1555   1555  2.24  
LINK         OD2 ASP A 165                MG    MG A 403     1555   1555  2.25  
CISPEP   1 GLY A   20    PRO A   21          0         4.94                     
CISPEP   2 ASP A  334    ASP A  335          0        -8.12                     
SITE     1 AC1  4 LEU A 182  HIS A 230  TYR A 231  LEU A 232                    
SITE     1 AC2 16 ILE A  29  GLU A  31  VAL A  37  ALA A  50                    
SITE     2 AC2 16 GLN A 103  ASP A 104  MET A 106  ASP A 109                    
SITE     3 AC2 16 ASN A 152  CYS A 164  ASP A 165   MG A 403                    
SITE     4 AC2 16 HOH A 588  HOH A 658  HOH A 659  HOH A 660                    
SITE     1 AC3  5 ASN A 152  ASP A 165  ATP A 402  HOH A 588                    
SITE     2 AC3  5 HOH A 660                                                     
SITE     1 AC4  6 HOH A 618  HOH A 639  HOH A 656  HOH A 657                    
SITE     2 AC4  6 HOH A 698  HOH A 699                                          
SITE     1 AC5  6 LEU A  73  LEU A  74  PHE A  76  ARG A  77                    
SITE     2 AC5  6 GLY A  83  ILE A  84                                          
SITE     1 AC6  3 ASP A 316  SER A 318  ASP A 319                               
SITE     1 AC7  3 LYS A 115  THR A 116  HIS A 118                               
CRYST1   48.629   69.259   59.816  90.00 109.03  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      0.020564  0.000000  0.007093        0.00000                         
SCALE2      0.000000  0.014439  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.017684        0.00000                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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