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Entry: 2ENN
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HEADER    TRANSFERASE                             28-MAR-07   2ENN              
TITLE     SOLUTION STRUCTURE OF THE FIRST C1 DOMAIN FROM HUMAN                  
TITLE    2 PROTEIN KINASE C THETA                                               
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PROTEIN KINASE C THETA TYPE;                               
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: C1 DOMAIN;                                                 
COMPND   5 SYNONYM: NPKC-THETA;                                                 
COMPND   6 EC: 2.7.11.13;                                                       
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
SOURCE   4 ORGANISM_TAXID: 9606;                                                
SOURCE   5 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE   6 EXPRESSION_SYSTEM_PLASMID: P060116-17;                               
SOURCE   7 OTHER_DETAILS: CELL-FREE PROTEIN SYNTHESIS                           
KEYWDS    ZINC BINDING, DAG/PE-BINDING PROTEIN, DIACYLGLYCEROL,                 
KEYWDS   2 PHORBOL ESTER, TCR, T-CELL, PKC, STRUCTURAL GENOMICS,                
KEYWDS   3 NPPSFA, NATIONAL PROJECT ON PROTEIN STRUCTURAL AND                   
KEYWDS   4 FUNCTIONAL ANALYSES, RIKEN STRUCTURAL GENOMICS/PROTEOMICS            
KEYWDS   5 INITIATIVE, RSGI, TRANSFERASE                                        
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    T.NAGASHIMA,F.HAYASHI,S.YOKOYAMA,RIKEN STRUCTURAL                     
AUTHOR   2 GENOMICS/PROTEOMICS INITIATIVE (RSGI)                                
REVDAT   2   24-FEB-09 2ENN    1       VERSN                                    
REVDAT   1   01-APR-08 2ENN    0                                                
JRNL        AUTH   T.NAGASHIMA,F.HAYASHI,S.YOKOYAMA                             
JRNL        TITL   SOLUTION STRUCTURE OF THE FIRST C1 DOMAIN FROM               
JRNL        TITL 2 HUMAN PROTEIN KINASE C THETA                                 
JRNL        REF    TO BE PUBLISHED                                              
JRNL        REFN                                                                
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CYANA 2.0.17                                         
REMARK   3   AUTHORS     : GUNTERT, P.                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2ENN COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 31-MAY-07.                  
REMARK 100 THE RCSB ID CODE IS RCSB026882.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 293                                
REMARK 210  PH                             : 7.0                                
REMARK 210  IONIC STRENGTH                 : 120MM                              
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 1.15MM UNIFORMLY 13C, 15N-         
REMARK 210                                   LABELED PROTEIN; 20MM TRISHCL,     
REMARK 210                                   100MM NACL, 1MM DTT, 0.02%         
REMARK 210                                   NAN3, 0.05MM ZNCL2, 1MM IDA,       
REMARK 210                                   10% D2O, 90% H2O                   
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D_13C-SEPARATED_NOESY, 3D_        
REMARK 210                                   15N-SEPARATED_NOESY                
REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ                            
REMARK 210  SPECTROMETER MODEL             : INOVA                              
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : VNMR 6.1C, NMRPIPE 20020425,       
REMARK 210                                   NMRVIEW 5.0.4, KUJIRA 0.9822,      
REMARK 210                                   CYANA 2.0.17                       
REMARK 210   METHOD USED                   : TORSION ANGLE DYNAMICS             
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LEAST          
REMARK 210                                   RESTRAINT VIOLATIONS, TARGET       
REMARK 210                                   FUNCTION                           
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1                   
REMARK 210                                                                      
REMARK 210 REMARK: NULL                                                         
REMARK 215                                                                      
REMARK 215 NMR STUDY                                                            
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION           
REMARK 215 NMR DATA.  PROTEIN DATA BANK CONVENTIONS REQUIRE THAT                
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON              
REMARK 215 THESE RECORDS ARE MEANINGLESS.                                       
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  1 ALA A 148       42.31   -100.64                                   
REMARK 500  1 ALA A 164      104.86    -44.36                                   
REMARK 500  1 VAL A 175      -75.25    -96.48                                   
REMARK 500  1 GLN A 192      -75.62    -93.34                                   
REMARK 500  2 SER A 142      -62.10   -103.80                                   
REMARK 500  2 LYS A 158       46.99     36.41                                   
REMARK 500  2 VAL A 175      -53.63   -131.91                                   
REMARK 500  2 HIS A 177       49.44     72.80                                   
REMARK 500  2 TRP A 181      -34.49   -133.68                                   
REMARK 500  2 GLN A 192      -73.87   -103.72                                   
REMARK 500  2 ALA A 207      118.00    -34.44                                   
REMARK 500  3 VAL A 175      -74.94    -85.16                                   
REMARK 500  3 PHE A 179      123.92    -34.73                                   
REMARK 500  3 TRP A 181      110.91   -172.78                                   
REMARK 500  3 GLN A 192      -74.57    -98.84                                   
REMARK 500  3 LYS A 204       32.87    -92.67                                   
REMARK 500  3 ALA A 207      135.19    -39.62                                   
REMARK 500  4 ALA A 152      173.41    -57.07                                   
REMARK 500  4 CYS A 173      159.88    -44.93                                   
REMARK 500  4 VAL A 175      -71.16    -88.69                                   
REMARK 500  4 PHE A 179      113.80    -32.91                                   
REMARK 500  4 TRP A 181      107.95   -174.63                                   
REMARK 500  4 GLN A 192      -75.43   -101.24                                   
REMARK 500  4 HIS A 198     -177.72    -63.01                                   
REMARK 500  4 CYS A 201      -18.68    -49.07                                   
REMARK 500  4 LYS A 204       35.05    -84.68                                   
REMARK 500  4 ALA A 207      112.40    -35.02                                   
REMARK 500  5 ALA A 148       42.23   -104.36                                   
REMARK 500  5 VAL A 175      -68.03    -97.77                                   
REMARK 500  5 PHE A 179      134.75    -35.46                                   
REMARK 500  5 VAL A 180       79.21   -111.60                                   
REMARK 500  5 GLN A 192      -64.52   -132.32                                   
REMARK 500  5 LYS A 204       38.16    -88.07                                   
REMARK 500  5 ALA A 207      143.93    -36.14                                   
REMARK 500  6 ARG A 146      -58.89   -124.54                                   
REMARK 500  6 LYS A 153      118.78   -166.37                                   
REMARK 500  6 LYS A 158       43.07     38.96                                   
REMARK 500  6 GLU A 161       75.04   -105.73                                   
REMARK 500  6 ALA A 164      105.22    -42.99                                   
REMARK 500  6 VAL A 175      -73.50    -84.46                                   
REMARK 500  6 PHE A 179      122.18    -39.63                                   
REMARK 500  6 TRP A 181      148.21   -173.88                                   
REMARK 500  6 LYS A 185       44.83   -108.23                                   
REMARK 500  6 GLN A 192      -73.58   -103.25                                   
REMARK 500  6 LYS A 204       31.29    -85.28                                   
REMARK 500  6 THR A 210       34.06    -84.14                                   
REMARK 500  7 LYS A 158       45.19     36.31                                   
REMARK 500  7 PHE A 162      103.77    -51.43                                   
REMARK 500  7 PRO A 168        0.01    -69.75                                   
REMARK 500  7 VAL A 175      -55.34   -129.76                                   
REMARK 500  7 PHE A 179      109.55    -40.25                                   
REMARK 500  7 TRP A 181      115.77   -175.33                                   
REMARK 500  7 GLN A 192      -68.40    -92.28                                   
REMARK 500  7 LYS A 204       36.82    -82.72                                   
REMARK 500  7 ALA A 207      139.89    -37.98                                   
REMARK 500  8 SER A 139      122.45   -170.82                                   
REMARK 500  8 ARG A 146      124.64   -170.75                                   
REMARK 500  8 CYS A 173      157.70    -47.56                                   
REMARK 500  8 VAL A 175      -74.89    -92.81                                   
REMARK 500  8 VAL A 180       75.74   -108.79                                   
REMARK 500  8 GLN A 192      -71.76    -97.21                                   
REMARK 500  8 LYS A 204       31.48    -88.77                                   
REMARK 500  8 ALA A 207      145.94    -33.38                                   
REMARK 500  9 LYS A 158       45.58     37.41                                   
REMARK 500  9 VAL A 175      -72.31    -86.23                                   
REMARK 500  9 TRP A 181      109.47   -172.44                                   
REMARK 500  9 GLN A 192      -68.43    -97.85                                   
REMARK 500  9 LYS A 204       37.25    -90.54                                   
REMARK 500  9 ALA A 207      154.79    -41.75                                   
REMARK 500 10 ALA A 148      170.13    -51.50                                   
REMARK 500 10 GLN A 151      130.74    -35.89                                   
REMARK 500 10 LYS A 158       47.18     33.79                                   
REMARK 500 10 VAL A 175      -75.10    -87.55                                   
REMARK 500 10 ASN A 184       51.79   -111.77                                   
REMARK 500 10 GLN A 192      -75.60   -105.61                                   
REMARK 500 10 LYS A 204       38.88    -86.04                                   
REMARK 500 11 ALA A 164      108.62    -43.83                                   
REMARK 500 11 VAL A 175      -72.67   -100.31                                   
REMARK 500 11 VAL A 180       67.36   -103.50                                   
REMARK 500 11 TRP A 181       46.96   -106.85                                   
REMARK 500 11 GLN A 192      -67.62    -99.28                                   
REMARK 500 11 LYS A 204       32.57    -88.75                                   
REMARK 500 11 ALA A 207      116.38    -34.81                                   
REMARK 500 12 ILE A 149     -179.57    -57.03                                   
REMARK 500 12 LYS A 150       41.23     70.06                                   
REMARK 500 12 ALA A 164      106.48    -43.50                                   
REMARK 500 12 VAL A 175      -57.33   -125.07                                   
REMARK 500 12 PHE A 179      137.91    -33.35                                   
REMARK 500 12 ASN A 184       42.41    -85.72                                   
REMARK 500 12 GLN A 192      -74.35    -99.78                                   
REMARK 500 12 LYS A 204       31.63    -86.11                                   
REMARK 500 12 ALA A 207      137.37    -38.59                                   
REMARK 500 13 SER A 138      136.51   -170.49                                   
REMARK 500 13 LYS A 150      107.48   -161.13                                   
REMARK 500 13 ALA A 164      101.64    -48.08                                   
REMARK 500 13 VAL A 175      -75.15    -91.92                                   
REMARK 500 13 PHE A 179      111.05    -36.05                                   
REMARK 500 13 TRP A 181      124.17   -175.95                                   
REMARK 500 13 ASN A 194       45.92     34.08                                   
REMARK 500 13 LYS A 204       36.36    -84.39                                   
REMARK 500 13 ALA A 207      146.39    -36.49                                   
REMARK 500 14 SER A 142      145.92   -174.27                                   
REMARK 500 14 ARG A 145       41.82   -107.36                                   
REMARK 500 14 LYS A 150       40.56    -98.45                                   
REMARK 500 14 GLN A 151      150.68    -41.94                                   
REMARK 500 14 LYS A 158       39.98     34.76                                   
REMARK 500 14 CYS A 159       43.92     74.98                                   
REMARK 500 14 VAL A 175      -59.12   -128.27                                   
REMARK 500 14 LYS A 185      -33.08    -34.06                                   
REMARK 500 14 LYS A 204       32.60    -84.64                                   
REMARK 500 14 ALA A 207      122.98    -33.68                                   
REMARK 500 15 LYS A 150      133.06   -175.16                                   
REMARK 500 15 GLN A 151      141.15   -171.47                                   
REMARK 500 15 LYS A 158       38.70     37.20                                   
REMARK 500 15 CYS A 159       42.80     70.23                                   
REMARK 500 15 HIS A 177       40.42     72.84                                   
REMARK 500 15 PHE A 179      119.18    -36.61                                   
REMARK 500 15 GLN A 192      -61.95   -128.54                                   
REMARK 500 15 LYS A 204       40.30    -82.57                                   
REMARK 500 15 ALA A 207      154.25    -42.29                                   
REMARK 500 16 ALA A 148      174.04    -46.84                                   
REMARK 500 16 CYS A 159       39.99     72.51                                   
REMARK 500 16 ALA A 164      101.48    -46.50                                   
REMARK 500 16 CYS A 173      160.04    -44.90                                   
REMARK 500 16 VAL A 180       73.00   -103.93                                   
REMARK 500 16 LEU A 183       40.94     35.33                                   
REMARK 500 16 ASN A 184      -61.32   -102.03                                   
REMARK 500 16 GLN A 192      -55.72   -131.37                                   
REMARK 500 16 ASN A 194       45.34     73.73                                   
REMARK 500 16 LYS A 204       33.22    -83.40                                   
REMARK 500 17 LYS A 158       43.62     39.85                                   
REMARK 500 17 ALA A 164      109.11    -48.47                                   
REMARK 500 17 VAL A 175      -59.78   -127.38                                   
REMARK 500 17 GLN A 186      160.23    -40.19                                   
REMARK 500 17 GLN A 192      -75.09    -94.52                                   
REMARK 500 18 LYS A 158       45.02     36.95                                   
REMARK 500 18 PHE A 179      126.34    -36.97                                   
REMARK 500 18 ASN A 184       42.39     39.54                                   
REMARK 500 18 LYS A 185      175.93    -49.57                                   
REMARK 500 18 GLN A 192      -61.55   -124.95                                   
REMARK 500 18 ASN A 194       46.64     73.54                                   
REMARK 500 18 LYS A 204       36.15    -83.45                                   
REMARK 500 18 ILE A 206      -52.94   -126.08                                   
REMARK 500 18 ALA A 207      116.84    -34.84                                   
REMARK 500 19 PHE A 179      105.52    -35.38                                   
REMARK 500 19 TRP A 181      140.31   -176.20                                   
REMARK 500 19 LEU A 183     -176.13    -67.42                                   
REMARK 500 19 GLN A 192      -70.39   -105.83                                   
REMARK 500 19 LYS A 204       37.16    -83.27                                   
REMARK 500 19 ALA A 207      163.29    -43.64                                   
REMARK 500 19 THR A 210       30.52    -91.12                                   
REMARK 500 20 SER A 138      -42.45   -134.38                                   
REMARK 500 20 GLN A 144      -66.35   -126.62                                   
REMARK 500 20 LYS A 153      148.49   -170.17                                   
REMARK 500 20 ALA A 164      106.13    -46.20                                   
REMARK 500 20 CYS A 173      159.94    -47.87                                   
REMARK 500 20 VAL A 175      -73.48    -87.60                                   
REMARK 500 20 TRP A 181      139.17   -176.38                                   
REMARK 500 20 ASN A 184       45.71    -79.86                                   
REMARK 500 20 GLN A 192      -70.53    -96.81                                   
REMARK 500 20 LYS A 204       32.90    -87.68                                   
REMARK 500 20 ALA A 207      155.35    -37.39                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 300                  
REMARK 800 SITE_IDENTIFIER: AC2                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 400                  
DBREF  2ENN A  144   213  UNP    Q04759   KPCT_HUMAN     144    213             
SEQADV 2ENN GLY A  137  UNP  Q04759              EXPRESSION TAG                 
SEQADV 2ENN SER A  138  UNP  Q04759              EXPRESSION TAG                 
SEQADV 2ENN SER A  139  UNP  Q04759              EXPRESSION TAG                 
SEQADV 2ENN GLY A  140  UNP  Q04759              EXPRESSION TAG                 
SEQADV 2ENN SER A  141  UNP  Q04759              EXPRESSION TAG                 
SEQADV 2ENN SER A  142  UNP  Q04759              EXPRESSION TAG                 
SEQADV 2ENN GLY A  143  UNP  Q04759              EXPRESSION TAG                 
SEQRES   1 A   77  GLY SER SER GLY SER SER GLY GLN ARG ARG GLY ALA ILE          
SEQRES   2 A   77  LYS GLN ALA LYS VAL HIS HIS VAL LYS CYS HIS GLU PHE          
SEQRES   3 A   77  THR ALA THR PHE PHE PRO GLN PRO THR PHE CYS SER VAL          
SEQRES   4 A   77  CYS HIS GLU PHE VAL TRP GLY LEU ASN LYS GLN GLY TYR          
SEQRES   5 A   77  GLN CYS ARG GLN CYS ASN ALA ALA ILE HIS LYS LYS CYS          
SEQRES   6 A   77  ILE ASP LYS VAL ILE ALA LYS CYS THR GLY SER ALA              
HET     ZN  A 300       1                                                       
HET     ZN  A 400       1                                                       
HETNAM      ZN ZINC ION                                                         
FORMUL   2   ZN    2(ZN 2+)                                                     
HELIX    1   1 LYS A  200  ASP A  203  5                                   4    
SHEET    1   A 4 HIS A 155  HIS A 156  0                                        
SHEET    2   A 4 GLU A 161  THR A 165 -1  O  PHE A 162   N  HIS A 155           
SHEET    3   A 4 GLY A 187  GLN A 189 -1  O  GLY A 187   N  THR A 165           
SHEET    4   A 4 ALA A 196  HIS A 198 -1  O  ILE A 197   N  TYR A 188           
SHEET    1   B 2 THR A 171  PHE A 172  0                                        
SHEET    2   B 2 PHE A 179  VAL A 180 -1  O  VAL A 180   N  THR A 171           
SITE     1 AC1  4 CYS A 159  HIS A 160  GLN A 192  CYS A 193                    
SITE     1 AC2  5 CYS A 173  CYS A 176  GLU A 178  ILE A 197                    
SITE     2 AC2  5 HIS A 198                                                     
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1          
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      1.000000  0.000000  0.000000        0.00000                         
SCALE2      0.000000  1.000000  0.000000        0.00000                         
SCALE3      0.000000  0.000000  1.000000        0.00000                         
MODEL        1                                                                  
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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