*HEADER    TRANSFERASE                             25-JUL-11   2LGC              
*TITLE     JOINT NMR AND X-RAY REFINEMENT REVEALS THE STRUCTURE OF A NOVEL       
*TITLE    2 DIBENZO[A,D]CYCLOHEPTENONE INHIBITOR/P38 MAP KINASE COMPLEX IN       
*TITLE    3 SOLUTION                                                             
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: MITOGEN-ACTIVATED PROTEIN KINASE 14;                       
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 SYNONYM: MAP KINASE 14, MAPK 14, CYTOKINE SUPPRESSIVE ANTI-          
*COMPND   5 INFLAMMATORY DRUG-BINDING PROTEIN, CSAID-BINDING PROTEIN, CSBP, MAP  
*COMPND   6 KINASE MXI2, MAX-INTERACTING PROTEIN 2, MITOGEN-ACTIVATED PROTEIN    
*COMPND   7 KINASE P38 ALPHA, MAP KINASE P38 ALPHA, SAPK2A;                      
*COMPND   8 EC: 2.7.11.24;                                                       
*COMPND   9 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
*SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
*SOURCE   4 ORGANISM_TAXID: 9606;                                                
*SOURCE   5 GENE: MAPK14, CSBP, CSBP1, CSBP2, CSPB1, MXI2;                       
*SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
*SOURCE   8 EXPRESSION_SYSTEM_VECTOR: PET                                        
*KEYWDS    P38 MAPK KINASE-INHIBITOR COMPLEX, HYBRID NMR/X-RAY STRUCTURE,        
*KEYWDS   2 TRANSFERASE                                                          
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    10                                                                    
*AUTHOR    M.HABECK                                                              
*REVDAT   1   25-JUL-12 2LGC    0                                                


DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD MINEVDADGN 
DATA SEQUENCE GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGFI SAAELRHVMT NLGEKLTDEE 
DATA SEQUENCE VDEMIREADI DGDGQVNYEE FVTMMTSK                                    
                                                                                
                                                                                
                                                                                
VARS   RESID_I RESNAME_I ATOMNAME_I RESID_J RESNAME_J ATOMNAME_J D DD W         
FORMAT %5d %6s %6s %5d %6s %6s %9.3f %9.3f %.2f                                 
                                                                                
    8    PHE      N         8   PHE   H      -11.0190   1.493 1.00
                                                                                
    9    TYR      N         9   TYR   H        7.4590   2.902 1.00
                                                                                                                                                                
   17    ILE      N        17   ILE   H      -12.9780   0.910 1.00
                                                                                
   18    TRP      N        18   TRP   H       42.3190   3.811 1.00
                                                                                
   19    GLU      N        19   GLU   H       19.3210   2.919 1.00
                                                                                
   20    VAL      N        20   VAL   H       34.2190   2.883 1.00
                                                                                
   23    ARG      N        23   ARG   H       -8.9420   3.759 1.00
                                                                                
   25    GLN      N        25   GLN   H       10.8590   1.984 1.00
                                                                                
   26    ASN      N        26   ASN   H        0.0000   1.098 1.00
                                                                                
   27    LEU      N        27   LEU   H       -8.7600   1.181 1.00
                                                                                
   28    SER      N        28   SER   H       29.6580   3.178 1.00
                                                                                
   33    GLY      N        33   GLY   H      -34.0590   4.737 1.00
                                                                                
   36    GLY      N        36   GLY   H      -26.0990   3.156 1.00
                                                                                
   42    PHE      N        42   PHE   H       20.7590   2.273 1.00
                                                                                
   43    ASP      N        43   ASP   H       -5.6580   2.273 1.00
                                                                                
   44    THR      N        44   THR   H      -16.2190   4.594 1.00
                                                                                
   56    SER      N        56   SER   H       -3.2620   1.024 1.00
                                                                                
   57    ARG      N        57   ARG   H        5.5410   0.932 1.00
                                                                                
   59    PHE      N        59   PHE   H       28.7210   3.889 1.00
                                                                                
   60    GLN      N        60   GLN   H      -27.7220   3.787 1.00
                                                                                
   61    SER      N        61   SER   H      -33.8990   3.404 1.00
                                                                                
   80    HIS      N        80   HIS   H       46.3980   3.928 1.00
                                                                                
   81    GLU      N        81   GLU   H       38.2770   4.800 1.00
                                                                                
   90    PHE      N        90   PHE   H        7.9390   0.041 1.00
                                                                                
   91    THR      N        91   THR   H      -16.8600   1.737 1.00
                                                                                
   93    ALA      N        93   ALA   H       -3.5800   2.190 1.00
                                                                                
   94    ARG      N        94   ARG   H       24.1800   2.452 1.00
                                                                                
   97    GLU      N        97   GLU   H       -4.3790   0.100 1.00
                                                                                
   98    GLU      N        98   GLU   H        1.3210   2.274 1.00
                                                                                
   99    PHE      N        99   PHE   H       12.3200   1.814 1.00
                                                                                
  101    ASP      N       101   ASP   H      -10.5600   2.950 1.00
                                                                          
  330    ARG      N       330   ARG   H      -14.0980   1.635 1.00
                                                                                
  331    ASP      N       331   ASP   H       31.3010   0.889 1.00
                                                                                
  332    LEU      N       332   LEU   H       -3.2400   0.744 1.00
                                                                                
  333    LEU      N       333   LEU   H        4.5390   1.164 1.00
                                                                                
  335    ASP      N       335   ASP   H      -32.2610   2.947 1.00
                                                                                
  336    GLU      N       336   GLU   H      -26.1210   3.989 1.00
                                                                                
  343    ASP      N       343   ASP   H      -38.9200   2.799 1.00
                                                                                
  344    GLU      N       344   GLU   H      -30.8200   2.755 1.00
                                                                                
  346    ILE      N       346   ILE   H      -39.5600   3.216 1.00
                                                                                
  348    PHE      N       348   PHE   H       24.3200   1.642 1.00

  117    VAL      N       117   VAL   H       -6.6600   1.191 1.00
                                                                                
  129    PHE      N       129   PHE   H       13.8010   4.577 1.00
                                                                                
  165    LYS      N       165   LYS   H       49.1410   1.754 1.00
                                                                                
  167    LEU      N       167   LEU   H       -4.5590   0.125 1.00
                                                                                
  275    ILE      N       275   ILE   H       12.9810   0.884 1.00
                                                                                
  276    GLY      N       276   GLY   H        8.6180   1.342 1.00
                                                                                
  277    ALA      N       277   ALA   H      -23.8590   2.577 1.00
                                                                                
  296    ARG      N       296   ARG   H      -23.8400   3.958 1.00
                                                                                
  297    ILE      N       297   ILE   H       24.5000   4.151 1.00
                                                                                
  298    THR      N       298   THR   H       15.5600   2.562 1.00
                                                                                
  300    ALA      N       300   ALA   H      -11.3400   2.005 1.00
                                                                                
  306    ALA      N       306   ALA   H        9.5610   3.831 1.00
                                                                                
  309    ALA      N       309   ALA   H      -14.4390   2.589 1.00
                                                                                
  310    GLN      N       310   GLN   H        3.5600   3.951 1.00
                                                                                
  317    GLU      N       317   GLU   H       40.3600   3.106 1.00
                                                                                
  319    VAL      N       319   VAL   H        0.7800   3.214 1.00
                                                                                
  321    ASP      N       321   ASP   H       26.0990   1.344 1.00

                     
                                                                          

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
  Start of MODEL    2
  Start of MODEL    3
  Start of MODEL    4
  Start of MODEL    5
  Start of MODEL    6
  Start of MODEL    7
  Start of MODEL    8
  Start of MODEL    9
  Start of MODEL   10