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Database: PDB
Entry: 2HM2
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HEADER    APOPTOSIS                               11-JUL-06   2HM2              
TITLE     SOLUTION STRUCTURE OF ASC2                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: PYRIN-ONLY PROTEIN 1;                                      
COMPND   3 CHAIN: Q;                                                            
COMPND   4 FRAGMENT: PYRIN DOMAIN;                                              
COMPND   5 SYNONYM: ASC2; PYRIN DOMAIN CONTAINING 1; PAAD-ONLY                  
COMPND   6 PROTEIN;                                                             
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 GENE: POP1, PYDC1;                                                   
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21;                                      
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PQE-30                                    
KEYWDS    PYRIN DOMAIN, SIX HELIX BUNDLE, APOPTOSIS                             
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    A.NATARAJAN,R.GHOSE,J.M.HILL                                          
REVDAT   4   24-FEB-09 2HM2    1       VERSN                                    
REVDAT   3   12-DEC-06 2HM2    1       JRNL                                     
REVDAT   2   28-NOV-06 2HM2    1       JRNL                                     
REVDAT   1   25-JUL-06 2HM2    0                                                
JRNL        AUTH   A.NATARAJAN,R.GHOSE,J.M.HILL                                 
JRNL        TITL   STRUCTURE AND DYNAMICS OF ASC2, A PYRIN                      
JRNL        TITL 2 DOMAIN-ONLY PROTEIN THAT REGULATES INFLAMMATORY              
JRNL        TITL 3 SIGNALING                                                    
JRNL        REF    J.BIOL.CHEM.                  V. 281 31863 2006              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   16905547                                                     
JRNL        DOI    10.1074/JBC.M605458200                                       
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : XPLOR-NIH 2.11.2                                     
REMARK   3   AUTHORS     : SCHWIETERS, KUSZEWSKI, TJANDRA, CLORE                
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL       
REMARK   3  OF 1778 NMR-DERIVED RESTRAINTS, INCLUDING 1338 NOES, 197            
REMARK   3  DIHEDRAL ANGLE RESTRAINTS, 73 3J(NH-HA) COUPLING CONSTANTS AND      
REMARK   3  170 13CA/CB SECONDARY SHIFT RESTRAINTS                              
REMARK   4                                                                      
REMARK   4 2HM2 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-JUL-06.                  
REMARK 100 THE RCSB ID CODE IS RCSB038502.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 7.3                                
REMARK 210  IONIC STRENGTH                 : 10 MM SODIUM PHOSPHATE AND         
REMARK 210                                   140 MM NACL                        
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 1 MM ASC2 U-15N,13C                
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : VARIOUS DOUBLE AND TRIPLE          
REMARK 210                                   RESONANCE EXPERIMENTS              
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AVANCE                             
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NULL                               
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 50                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LEAST          
REMARK 210                                   RESTRAINT VIOLATIONS,              
REMARK 210                                   STRUCTURES WITH THE LOWEST         
REMARK 210                                   ENERGY                             
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
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 PRO Q  17      -37.29    -32.20                                   
REMARK 500  1 GLU Q  34      -95.24    -32.86                                   
REMARK 500  1 PRO Q  40      146.08    -39.95                                   
REMARK 500  1 TYR Q  61      152.37     77.56                                   
REMARK 500  1 ALA Q  88       48.26    -73.53                                   
REMARK 500  2 THR Q  29      -50.76   -125.67                                   
REMARK 500  2 PRO Q  31      147.52    -39.34                                   
REMARK 500  2 ARG Q  33     -178.37    -69.36                                   
REMARK 500  2 GLU Q  34      -94.10     25.29                                   
REMARK 500  2 PRO Q  40      116.61    -37.77                                   
REMARK 500  2 LEU Q  44        4.50    -68.34                                   
REMARK 500  2 GLN Q  46        7.04    -49.70                                   
REMARK 500  2 ILE Q  49      -16.63    -48.35                                   
REMARK 500  2 TYR Q  61      147.77     80.54                                   
REMARK 500  2 MET Q  78       64.33   -113.81                                   
REMARK 500  2 GLN Q  86       -9.41    -58.18                                   
REMARK 500  2 ALA Q  88       40.80    -73.93                                   
REMARK 500  3 LEU Q  44        6.48    -69.30                                   
REMARK 500  3 GLN Q  46        5.51    -45.55                                   
REMARK 500  3 ILE Q  49      -19.13    -47.83                                   
REMARK 500  3 TYR Q  61      152.63     76.90                                   
REMARK 500  3 ALA Q  88       41.01    -73.32                                   
REMARK 500  4 PRO Q  17      -39.21    -33.99                                   
REMARK 500  4 GLU Q  34       92.68    -65.61                                   
REMARK 500  4 PRO Q  40      125.36    -37.82                                   
REMARK 500  4 LEU Q  44        6.81    -69.37                                   
REMARK 500  4 GLN Q  46       12.20    -51.16                                   
REMARK 500  4 TYR Q  61      152.90     77.73                                   
REMARK 500  4 ALA Q  88      -81.66    -71.28                                   
REMARK 500  5 ARG Q  33     -172.70    -69.27                                   
REMARK 500  5 PRO Q  40      113.12    -38.52                                   
REMARK 500  5 LEU Q  44        1.33    -64.81                                   
REMARK 500  5 GLN Q  46        2.30    -47.99                                   
REMARK 500  5 TYR Q  61      155.23     75.05                                   
REMARK 500  5 MET Q  76       32.25    -86.37                                   
REMARK 500  5 ALA Q  88       47.61    -72.28                                   
REMARK 500  6 GLU Q  34      -88.92    -39.00                                   
REMARK 500  6 PRO Q  40      112.65    -39.67                                   
REMARK 500  6 GLN Q  46       11.34    -50.88                                   
REMARK 500  6 ILE Q  49      -18.97    -48.69                                   
REMARK 500  6 TYR Q  61      153.44     50.72                                   
REMARK 500  6 ARG Q  77       40.85     70.64                                   
REMARK 500  6 ALA Q  88       46.79    -73.53                                   
REMARK 500  7 ARG Q  33     -179.43    -67.81                                   
REMARK 500  7 GLU Q  34      -92.17     20.22                                   
REMARK 500  7 ARG Q  38      170.62    -59.69                                   
REMARK 500  7 PRO Q  40      108.87    -40.89                                   
REMARK 500  7 GLN Q  46        8.19    -50.67                                   
REMARK 500  7 ILE Q  49      -18.09    -47.91                                   
REMARK 500  7 TYR Q  61      150.07     78.80                                   
REMARK 500  7 MET Q  76     -133.24    -84.78                                   
REMARK 500  7 MET Q  78       50.55   -112.68                                   
REMARK 500  8 PRO Q  40      110.05    -37.71                                   
REMARK 500  8 TYR Q  61      152.22     78.54                                   
REMARK 500  8 MET Q  76       32.61    -84.77                                   
REMARK 500  8 ARG Q  77       29.01     49.04                                   
REMARK 500  8 MET Q  78       68.47   -114.38                                   
REMARK 500  8 GLN Q  86       -7.17    -58.44                                   
REMARK 500  8 ALA Q  88      111.09   -160.23                                   
REMARK 500  9 PRO Q  40      117.71    -39.05                                   
REMARK 500  9 LEU Q  44        3.67    -66.79                                   
REMARK 500  9 GLN Q  46       13.13    -62.01                                   
REMARK 500  9 TYR Q  61      154.42     78.51                                   
REMARK 500  9 MET Q  76     -134.31    -85.66                                   
REMARK 500  9 MET Q  78       51.93   -113.39                                   
REMARK 500  9 ALA Q  88      -80.96    -66.22                                   
REMARK 500 10 THR Q  29      -55.01   -121.04                                   
REMARK 500 10 ARG Q  33     -175.53    -66.21                                   
REMARK 500 10 PRO Q  40      112.15    -36.62                                   
REMARK 500 10 LEU Q  44        2.46    -65.62                                   
REMARK 500 10 GLN Q  46       -1.01    -42.90                                   
REMARK 500 10 ILE Q  49      -17.73    -48.62                                   
REMARK 500 10 TYR Q  61      150.26     76.57                                   
REMARK 500 10 MET Q  78       68.40   -113.89                                   
REMARK 500 10 ALA Q  88      109.76   -162.34                                   
REMARK 500 11 PRO Q  17      -36.40    -33.71                                   
REMARK 500 11 ARG Q  38     -179.72    -61.90                                   
REMARK 500 11 PRO Q  40      111.79    -39.51                                   
REMARK 500 11 TYR Q  61      153.34     75.33                                   
REMARK 500 11 ALA Q  88      -93.02    -70.22                                   
REMARK 500 12 ARG Q  33     -175.36    -69.31                                   
REMARK 500 12 TYR Q  61      150.00     79.14                                   
REMARK 500 12 MET Q  78       68.93   -118.29                                   
REMARK 500 13 GLU Q  34       13.72    -66.07                                   
REMARK 500 13 PRO Q  40      118.52    -38.25                                   
REMARK 500 13 TYR Q  61      151.49     76.77                                   
REMARK 500 13 MET Q  78       67.42   -114.80                                   
REMARK 500 14 LYS Q  26       -8.87    -59.73                                   
REMARK 500 14 GLU Q  34       97.19    -63.32                                   
REMARK 500 14 PRO Q  40      123.87    -38.80                                   
REMARK 500 14 GLN Q  46       -3.04    -41.08                                   
REMARK 500 14 ILE Q  49      -17.36    -48.88                                   
REMARK 500 14 TYR Q  61      153.76     74.74                                   
REMARK 500 14 ASP Q  75      -32.08    -37.20                                   
REMARK 500 14 MET Q  76     -132.53    -86.21                                   
REMARK 500 14 MET Q  78       58.67   -117.78                                   
REMARK 500 14 ALA Q  88      -78.74    -64.90                                   
REMARK 500 15 ARG Q  33     -168.81    -69.17                                   
REMARK 500 15 GLU Q  34      -98.51     17.14                                   
REMARK 500 15 ARG Q  38     -173.85    -60.34                                   
REMARK 500 15 PRO Q  40      122.37    -39.41                                   
REMARK 500 15 GLN Q  46        6.89    -50.83                                   
REMARK 500 15 TYR Q  61      148.30     82.57                                   
REMARK 500 15 MET Q  76     -134.48    -86.80                                   
REMARK 500 15 ALA Q  88      -78.43    -66.41                                   
REMARK 500 16 THR Q  29      -50.18   -120.85                                   
REMARK 500 16 PRO Q  31      150.52    -38.59                                   
REMARK 500 16 PRO Q  40      126.45    -38.57                                   
REMARK 500 16 GLN Q  46        3.85    -45.86                                   
REMARK 500 16 ILE Q  49      -18.67    -47.66                                   
REMARK 500 16 TYR Q  61      150.79     73.52                                   
REMARK 500 16 ALA Q  88      -88.98    -70.53                                   
REMARK 500 17 PRO Q  17      -39.97    -32.23                                   
REMARK 500 17 GLU Q  34      -95.20     31.50                                   
REMARK 500 17 ARG Q  38     -146.50    -64.61                                   
REMARK 500 17 PRO Q  40      123.02    -37.24                                   
REMARK 500 17 TYR Q  61      152.50     75.62                                   
REMARK 500 17 MET Q  76       30.09    -84.59                                   
REMARK 500 17 MET Q  78       68.85   -110.37                                   
REMARK 500 17 ALA Q  88      -82.76    -72.44                                   
REMARK 500 18 ARG Q  33     -173.85    -67.76                                   
REMARK 500 18 GLU Q  34      -91.62     14.67                                   
REMARK 500 18 ARG Q  38     -168.16    -60.80                                   
REMARK 500 18 LEU Q  44      -73.87    -77.85                                   
REMARK 500 18 TYR Q  61      153.18     80.38                                   
REMARK 500 18 MET Q  76     -136.42    -86.06                                   
REMARK 500 18 ALA Q  88      -81.24    -66.14                                   
REMARK 500 19 THR Q  29      -51.79   -120.08                                   
REMARK 500 19 ARG Q  33     -177.61    -66.82                                   
REMARK 500 19 PRO Q  40      116.16    -37.62                                   
REMARK 500 19 LEU Q  44        4.21    -66.27                                   
REMARK 500 19 GLN Q  46        6.98    -47.55                                   
REMARK 500 19 ILE Q  49      -18.57    -47.64                                   
REMARK 500 19 TYR Q  61      151.74     77.73                                   
REMARK 500 19 MET Q  78       69.07   -116.95                                   
REMARK 500 19 GLN Q  86       -8.46    -58.48                                   
REMARK 500 19 ALA Q  88       39.22    -72.82                                   
REMARK 500 20 PRO Q  17      -38.54    -35.11                                   
REMARK 500 20 PRO Q  40      128.01    -39.96                                   
REMARK 500 20 GLN Q  46        7.08    -50.25                                   
REMARK 500 20 ILE Q  49      -17.51    -49.53                                   
REMARK 500 20 TYR Q  61      151.85     77.55                                   
REMARK 500 20 MET Q  78       64.94   -116.74                                   
REMARK 500 20 ALA Q  88       38.60    -70.69                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  2HM2 Q    1    89  UNP    Q8WXC3   Q8WXC3_HUMAN     1     89             
SEQRES   1 Q   89  MET GLY THR LYS ARG GLU ALA ILE LEU LYS VAL LEU GLU          
SEQRES   2 Q   89  ASN LEU THR PRO GLU GLU LEU LYS LYS PHE LYS MET LYS          
SEQRES   3 Q   89  LEU GLY THR VAL PRO LEU ARG GLU GLY PHE GLU ARG ILE          
SEQRES   4 Q   89  PRO ARG GLY ALA LEU GLY GLN LEU ASP ILE VAL ASP LEU          
SEQRES   5 Q   89  THR ASP LYS LEU VAL ALA SER TYR TYR GLU ASP TYR ALA          
SEQRES   6 Q   89  ALA GLU LEU VAL VAL ALA VAL LEU ARG ASP MET ARG MET          
SEQRES   7 Q   89  LEU GLU GLU ALA ALA ARG LEU GLN ARG ALA ALA                  
HELIX    1   1 THR Q    3  GLU Q   13  1                                  11    
HELIX    2   2 THR Q   16  LEU Q   27  1                                  12    
HELIX    3   3 PRO Q   40  LEU Q   44  5                                   5    
HELIX    4   4 ASP Q   48  MET Q   76  1                                  29    
HELIX    5   5 MET Q   78  ARG Q   87  1                                  10    
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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