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Database: PDB
Entry: 2NAQ
LinkDB: 2NAQ
Original site: 2NAQ 
HEADER    APOPTOSIS                               07-JAN-16   2NAQ              
TITLE     3D NMR SOLUTION STRUCTURE OF NLRP3 PYD                                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: NACHT, LRR AND PYD DOMAINS-CONTAINING PROTEIN 3;           
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: PYRIN DOMAIN RESIDUES 3-93;                                
COMPND   5 SYNONYM: ANGIOTENSIN/VASOPRESSIN RECEPTOR AII/AVP-LIKE, CATERPILLER  
COMPND   6 PROTEIN 1.1, CLR1.1, COLD-INDUCED AUTOINFLAMMATORY SYNDROME 1        
COMPND   7 PROTEIN, CRYOPYRIN, PYRIN-CONTAINING APAF1-LIKE PROTEIN 1;           
COMPND   8 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: NLRP3, C1ORF7, CIAS1, NALP3, PYPAF1;                           
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR: PET-15B                                    
KEYWDS    DEATH DOMAIN SUPERFAMILY, APOPTOSIS                                   
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    E.DE ALBA,J.OROZ                                                      
REVDAT   3   28-SEP-16 2NAQ    1       JRNL                                     
REVDAT   2   17-AUG-16 2NAQ    1       JRNL                                     
REVDAT   1   27-JUL-16 2NAQ    0                                                
JRNL        AUTH   J.OROZ,S.BARRERA-VILARMAU,C.ALFONSO,G.RIVAS,E.DE ALBA        
JRNL        TITL   ASC PYRIN DOMAIN SELF-ASSOCIATES AND BINDS NLRP3 PROTEIN     
JRNL        TITL 2 USING EQUIVALENT BINDING INTERFACES.                         
JRNL        REF    J.BIOL.CHEM.                  V. 291 19487 2016              
JRNL        REFN                   ISSN 0021-9258                               
JRNL        PMID   27432880                                                     
JRNL        DOI    10.1074/JBC.M116.741082                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : X-PLOR_NIH                                           
REMARK   3   AUTHORS     : SCHWIETERS, KUSZEWSKI, TJANDRA AND CLORE             
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2NAQ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 13-JAN-16.                  
REMARK 100 THE RCSB ID CODE IS RCSB104632.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 303                                
REMARK 210  PH                             : 3.6                                
REMARK 210  IONIC STRENGTH                 : 0.0051                             
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 100-200 UM [U-13C; U-15N]          
REMARK 210                                   PROTEIN, 5 MM [U-2H] TCEP, 100 UM  
REMARK 210                                   SODIUM AZIDE, 95% H2O/5% D2O       
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 3D HNCACB; 3D      
REMARK 210                                   CBCA(CO)NH; 3D HBHA(CO)NH; 3D      
REMARK 210                                   H(CCO)NH; 3D HCCH-TOCSY; 3D 1H-    
REMARK 210                                   15N NOESY; 3D 1H-13C NOESY         
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                 : X-PLOR_NIH, NMRPIPE, NMRDRAW,      
REMARK 210                                   PIPP, TOPSPIN, TALOS, MOLMOL,      
REMARK 210                                   PROCHECKNMR                        
REMARK 210   METHOD USED                   : DGSA-DISTANCE GEOMETRY SIMULATED   
REMARK 210                                   ANNEALING                          
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 200                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST ENERGY  
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 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 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 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   2       97.46   -165.42                                   
REMARK 500  1 LYS A  34       74.62   -170.58                                   
REMARK 500  1 ASN A  77       74.48     54.95                                   
REMARK 500  2 ALA A   2       97.48   -165.55                                   
REMARK 500  2 ASP A  29       32.21    -80.25                                   
REMARK 500  2 ASN A  77       71.46     62.99                                   
REMARK 500  2 ARG A  78       38.23   -153.56                                   
REMARK 500  3 LYS A  34       57.48   -148.89                                   
REMARK 500  3 ASN A  77       70.69     56.21                                   
REMARK 500  3 ARG A  78       39.99   -149.41                                   
REMARK 500  4 ALA A   2       97.40   -165.41                                   
REMARK 500  4 ASP A  29       29.80    -75.27                                   
REMARK 500  4 ASN A  77       86.45     54.10                                   
REMARK 500  4 ARG A  78       30.18   -156.57                                   
REMARK 500  5 ALA A   2       97.33   -165.39                                   
REMARK 500  5 ASP A  29        3.15    -66.25                                   
REMARK 500  5 ASN A  77        5.37     55.72                                   
REMARK 500  6 LYS A  34       35.00   -164.92                                   
REMARK 500  6 ASN A  77       16.92     58.83                                   
REMARK 500  7 ALA A   2       97.31    -67.61                                   
REMARK 500  7 ASP A  29       52.00   -143.74                                   
REMARK 500  7 LYS A  34       90.35   -169.53                                   
REMARK 500  7 ASN A  77       82.50     59.02                                   
REMARK 500  7 ARG A  78       33.92   -155.53                                   
REMARK 500  8 ASP A  14        0.98    -62.31                                   
REMARK 500  8 ASP A  29       51.44   -100.57                                   
REMARK 500  8 LYS A  34       52.16   -167.12                                   
REMARK 500  8 ASN A  77       91.92     58.67                                   
REMARK 500  8 ARG A  78       29.21   -144.81                                   
REMARK 500  8 GLU A  89      109.57    -55.45                                   
REMARK 500  9 ALA A   2      105.64   -165.40                                   
REMARK 500  9 ASP A  29       36.48    -78.40                                   
REMARK 500  9 LYS A  34       95.59   -170.04                                   
REMARK 500  9 ASN A  77       83.72     56.04                                   
REMARK 500  9 ARG A  78       30.53   -159.30                                   
REMARK 500  9 GLU A  89      109.49    -54.60                                   
REMARK 500 10 ALA A   2      114.82   -165.45                                   
REMARK 500 10 LYS A  34       94.22   -170.48                                   
REMARK 500 10 ASN A  77       75.44     57.38                                   
REMARK 500 10 ARG A  78       45.47   -143.49                                   
REMARK 500 11 ALA A   2       97.01    -69.68                                   
REMARK 500 11 LYS A  34       47.91     36.40                                   
REMARK 500 11 ARG A  78       50.63    -92.53                                   
REMARK 500 12 ALA A   2      107.07   -165.51                                   
REMARK 500 12 ASP A  29       35.98    -74.41                                   
REMARK 500 12 GLU A  89      109.32    -54.87                                   
REMARK 500 13 ASP A  14        1.01    -68.01                                   
REMARK 500 13 LYS A  34       38.92   -168.47                                   
REMARK 500 13 ASN A  77       77.97     58.88                                   
REMARK 500 13 ARG A  78       36.04   -154.01                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS      73 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 25943   RELATED DB: BMRB                                 
DBREF  2NAQ A    1    91  UNP    Q96P20   NLRP3_HUMAN      3     93             
SEQRES   1 A   91  MET ALA SER THR ARG CYS LYS LEU ALA ARG TYR LEU GLU          
SEQRES   2 A   91  ASP LEU GLU ASP VAL ASP LEU LYS LYS PHE LYS MET HIS          
SEQRES   3 A   91  LEU GLU ASP TYR PRO PRO GLN LYS GLY CYS ILE PRO LEU          
SEQRES   4 A   91  PRO ARG GLY GLN THR GLU LYS ALA ASP HIS VAL ASP LEU          
SEQRES   5 A   91  ALA THR LEU MET ILE ASP PHE ASN GLY GLU GLU LYS ALA          
SEQRES   6 A   91  TRP ALA MET ALA VAL TRP ILE PHE ALA ALA ILE ASN ARG          
SEQRES   7 A   91  ARG ASP LEU TYR GLU LYS ALA LYS ARG ASP GLU PRO LYS          
HELIX    1   1 SER A    3  LEU A   15  1                                  13    
HELIX    2   2 GLU A   16  ASP A   29  1                                  14    
HELIX    3   3 PRO A   40  ALA A   47  1                                   8    
HELIX    4   4 ASP A   48  ASN A   60  1                                  13    
HELIX    5   5 ASN A   60  ILE A   76  1                                  17    
HELIX    6   6 ARG A   78  GLU A   89  1                                  12    
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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