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Database: PDB
Entry: 2LAG
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HEADER    IMMUNE SYSTEM                           13-MAR-11   2LAG              
TITLE     STRUCTURE OF THE 44 KDA COMPLEX OF INTERFERON-ALPHA2 WITH THE         
TITLE    2 EXTRACELLULAR PART OF IFNAR2 OBTAINED BY 2D-DOUBLE DIFFERENCE NOESY  
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: INTERFERON ALPHA/BETA RECEPTOR 2;                          
COMPND   3 CHAIN: B;                                                            
COMPND   4 SYNONYM: IFN-R-2, IFN-ALPHA BINDING PROTEIN, IFN-ALPHA/BETA RECEPTOR 
COMPND   5 2, INTERFERON ALPHA BINDING PROTEIN, TYPE I INTERFERON RECEPTOR 2;   
COMPND   6 ENGINEERED: YES;                                                     
COMPND   7 MOL_ID: 2;                                                           
COMPND   8 MOLECULE: INTERFERON ALPHA-2;                                        
COMPND   9 CHAIN: A;                                                            
COMPND  10 FRAGMENT: EXTRACELLULAR DOMAIN RESIDUES 28-237;                      
COMPND  11 SYNONYM: IFN-ALPHA-2, INTERFERON ALPHA-A, LEIF A;                    
COMPND  12 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: IFNAR2, IFNABR, IFNARB;                                        
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR: PET27B;                                    
SOURCE   9 MOL_ID: 2;                                                           
SOURCE  10 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE  11 ORGANISM_COMMON: HUMAN;                                              
SOURCE  12 ORGANISM_TAXID: 9606;                                                
SOURCE  13 GENE: IFNA2;                                                         
SOURCE  14 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE  15 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE  16 EXPRESSION_SYSTEM_VECTOR: PET27B                                     
KEYWDS    INTERFERON, RECEPTOR, IMMUNE SYSTEM                                   
EXPDTA    SOLUTION NMR                                                          
NUMMDL    10                                                                    
AUTHOR    I.NUDELMAN,S.R.AKABAYOV,T.SCHERF,J.ANGLISTER                          
REVDAT   3   28-SEP-11 2LAG    1       JRNL                                     
REVDAT   2   21-SEP-11 2LAG    1       JRNL                                     
REVDAT   1   17-AUG-11 2LAG    0                                                
JRNL        AUTH   I.NUDELMAN,S.R.AKABAYOV,T.SCHERF,J.ANGLISTER                 
JRNL        TITL   OBSERVATION OF INTERMOLECULAR INTERACTIONS IN LARGE PROTEIN  
JRNL        TITL 2 COMPLEXES BY 2D-DOUBLE DIFFERENCE NUCLEAR OVERHAUSER         
JRNL        TITL 3 ENHANCEMENT SPECTROSCOPY: APPLICATION TO THE 44 KDA          
JRNL        TITL 4 INTERFERON-RECEPTOR COMPLEX.                                 
JRNL        REF    J.AM.CHEM.SOC.                V. 133 14755 2011              
JRNL        REFN                   ISSN 0002-7863                               
JRNL        PMID   21819146                                                     
JRNL        DOI    10.1021/JA205480V                                            
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : HADDOCK                                              
REMARK   3   AUTHORS     : BONVIN                                               
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2LAG COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 05-APR-11.                  
REMARK 100 THE RCSB ID CODE IS RCSB102158.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 305                                
REMARK 210  PH                             : 8.0                                
REMARK 210  IONIC STRENGTH                 : 25                                 
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 0.25 MM [U-99% 2H] INTERFERON      
REMARK 210                                   ALPHA/BETA RECEPTOR 2, 0.25 MM [U  
REMARK 210                                   -99% 2H] INTERFERON ALPHA-2, 100%  
REMARK 210                                   D2O                                
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-1H NOESY                     
REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AVANCE 3                           
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : TOPSPIN                            
REMARK 210   METHOD USED                   : SIMULATED ANNEALING                
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 200                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 10                                 
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: DIMERIC                           
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B, 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: CLOSE CONTACTS                                             
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   OE1  GLU A   141    HH21  ARG A   144              1.56            
REMARK 500   HZ3  LYS A    83     OE2  GLU A    87              1.60            
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  1 ASP B   3     -147.95     40.94                                   
REMARK 500  1 THR B   8       40.51    -76.99                                   
REMARK 500  1 ASP B   9      -69.64   -140.92                                   
REMARK 500  1 ASN B  20       71.73     58.41                                   
REMARK 500  1 PHE B  21       15.72     52.93                                   
REMARK 500  1 SER B  33      -69.79   -120.40                                   
REMARK 500  1 GLU B  50      -46.52   -144.10                                   
REMARK 500  1 ASN B  57      -35.23     75.00                                   
REMARK 500  1 THR B  69      -47.43   -140.25                                   
REMARK 500  1 HIS B  76       32.01    -92.38                                   
REMARK 500  1 ILE B 103      -40.39   -138.67                                   
REMARK 500  1 ASP B 104      -93.75    -97.04                                   
REMARK 500  1 SER B 106       95.58    -61.21                                   
REMARK 500  1 GLU B 108      -45.24   -171.37                                   
REMARK 500  1 ASN B 119       12.32   -149.93                                   
REMARK 500  1 GLN B 136       68.28   -151.47                                   
REMARK 500  1 ASP B 171     -167.29   -118.21                                   
REMARK 500  1 HIS B 187     -102.99   -119.87                                   
REMARK 500  1 ALA B 192       42.24    -99.29                                   
REMARK 500  1 PRO B 197      109.19    -48.95                                   
REMARK 500  1 PRO B 204      108.03    -30.38                                   
REMARK 500  1 PHE B 211     -163.18   -114.91                                   
REMARK 500  1 CYS A  29       56.57   -114.37                                   
REMARK 500  1 LYS A  31      -69.07    -97.13                                   
REMARK 500  1 PHE A  43      -61.07   -130.52                                   
REMARK 500  1 GLN A  46      -67.13     69.13                                   
REMARK 500  1 GLN A  48      -53.39   -136.85                                   
REMARK 500  1 ALA A  50      -18.78     67.28                                   
REMARK 500  1 PRO A 109     -155.13    -72.03                                   
REMARK 500  2 ASP B   3     -162.03     50.75                                   
REMARK 500  2 THR B   8       30.57    -80.88                                   
REMARK 500  2 ASP B   9      -70.33   -135.68                                   
REMARK 500  2 PHE B  21       17.06     52.41                                   
REMARK 500  2 HIS B  32      -61.47   -106.70                                   
REMARK 500  2 GLU B  50      -53.33   -161.12                                   
REMARK 500  2 ASN B  57      -18.77     78.34                                   
REMARK 500  2 THR B  69      -45.46   -149.05                                   
REMARK 500  2 HIS B  76       43.11    -87.91                                   
REMARK 500  2 ASN B  89       23.48   -140.98                                   
REMARK 500  2 ASP B 104      -96.08    -98.27                                   
REMARK 500  2 GLU B 108      -46.50   -169.13                                   
REMARK 500  2 ASN B 119       21.18   -145.80                                   
REMARK 500  2 SER B 129       95.90    -68.34                                   
REMARK 500  2 LYS B 159       99.84    -63.09                                   
REMARK 500  2 ASP B 171     -164.71   -109.00                                   
REMARK 500  2 ASN B 176       51.09     76.93                                   
REMARK 500  2 HIS B 187      -95.42   -145.75                                   
REMARK 500  2 ALA B 192       31.90    -99.84                                   
REMARK 500  2 PRO B 204      107.38    -29.15                                   
REMARK 500  2 GLN B 207       49.17    -84.22                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     293 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 16677   RELATED DB: BMRB                                 
REMARK 900 RELATED ID: 1KZ1   RELATED DB: PDB                                   
REMARK 999                                                                      
REMARK 999 SEQUENCE                                                             
REMARK 999 THE SEQUENCE FOR IFNAR2 IS FROM ISOFORM 3.                           
DBREF  2LAG B    1   212  UNP    P48551   INAR2_HUMAN     28    239             
DBREF  2LAG A    1   165  UNP    P01563   IFNA2_HUMAN     24    188             
SEQRES   1 B  212  SER TYR ASP SER PRO ASP TYR THR ASP GLU SER CYS THR          
SEQRES   2 B  212  PHE LYS ILE SER LEU ARG ASN PHE ARG SER ILE LEU SER          
SEQRES   3 B  212  TRP GLU LEU LYS ASN HIS SER ILE VAL PRO THR HIS TYR          
SEQRES   4 B  212  THR LEU LEU TYR THR ILE MET SER LYS PRO GLU ASP LEU          
SEQRES   5 B  212  LYS VAL VAL LYS ASN CYS ALA ASN THR THR ARG SER PHE          
SEQRES   6 B  212  CYS ASP LEU THR ASP GLU TRP ARG SER THR HIS GLU ALA          
SEQRES   7 B  212  TYR VAL THR VAL LEU GLU GLY PHE SER GLY ASN THR THR          
SEQRES   8 B  212  LEU PHE SER CYS SER HIS ASN PHE TRP LEU ALA ILE ASP          
SEQRES   9 B  212  MET SER PHE GLU PRO PRO GLU PHE GLU ILE VAL GLY PHE          
SEQRES  10 B  212  THR ASN HIS ILE ASN VAL MET VAL LYS PHE PRO SER ILE          
SEQRES  11 B  212  VAL GLU GLU GLU LEU GLN PHE ASP LEU SER LEU VAL ILE          
SEQRES  12 B  212  GLU GLU GLN SER GLU GLY ILE VAL LYS LYS HIS LYS PRO          
SEQRES  13 B  212  GLU ILE LYS GLY ASN MET SER GLY ASN PHE THR TYR ILE          
SEQRES  14 B  212  ILE ASP LYS LEU ILE PRO ASN THR ASN TYR CYS VAL SER          
SEQRES  15 B  212  VAL TYR LEU GLU HIS SER ASP GLU GLN ALA VAL ILE LYS          
SEQRES  16 B  212  SER PRO LEU LYS CYS THR LEU LEU PRO PRO GLY GLN GLU          
SEQRES  17 B  212  SER GLU PHE SER                                              
SEQRES   1 A  165  CYS ASP LEU PRO GLN THR HIS SER LEU GLY SER ARG ARG          
SEQRES   2 A  165  THR LEU MET LEU LEU ALA GLN MET ARG LYS ILE SER LEU          
SEQRES   3 A  165  PHE SER CYS LEU LYS ASP ARG HIS ASP PHE GLY PHE PRO          
SEQRES   4 A  165  GLN GLU GLU PHE GLY ASN GLN PHE GLN LYS ALA GLU THR          
SEQRES   5 A  165  ILE PRO VAL LEU HIS GLU MET ILE GLN GLN ILE PHE ASN          
SEQRES   6 A  165  LEU PHE SER THR LYS ASP SER SER ALA ALA TRP ASP GLU          
SEQRES   7 A  165  THR LEU LEU ASP LYS PHE TYR THR GLU LEU TYR GLN GLN          
SEQRES   8 A  165  LEU ASN ASP LEU GLU ALA CYS VAL ILE GLN GLY VAL GLY          
SEQRES   9 A  165  VAL THR GLU THR PRO LEU MET LYS GLU ASP SER ILE LEU          
SEQRES  10 A  165  ALA VAL ARG LYS TYR PHE GLN ARG ILE THR LEU TYR LEU          
SEQRES  11 A  165  LYS GLU LYS LYS TYR SER PRO CYS ALA TRP GLU VAL VAL          
SEQRES  12 A  165  ARG ALA GLU ILE MET ARG SER PHE SER LEU SER THR ASN          
SEQRES  13 A  165  LEU GLN GLU SER LEU ARG SER LYS GLU                          
HELIX    1   1 VAL B  131  LEU B  135  5                                   5    
HELIX    2   2 LEU A    9  MET A   21  1                                  13    
HELIX    3   3 SER A   25  LEU A   30  5                                   6    
HELIX    4   4 GLN A   40  ASN A   45  1                                   6    
HELIX    5   5 THR A   52  SER A   68  1                                  17    
HELIX    6   6 THR A   69  TRP A   76  1                                   8    
HELIX    7   7 ASP A   77  GLN A  101  1                                  25    
HELIX    8   8 LEU A  110  LYS A  133  1                                  24    
HELIX    9   9 SER A  136  LEU A  153  1                                  18    
HELIX   10  10 SER A  154  GLU A  159  5                                   6    
SHEET    1   A 3 THR B  13  LEU B  18  0                                        
SHEET    2   A 3 SER B  23  GLU B  28 -1  O  ILE B  24   N  SER B  17           
SHEET    3   A 3 PHE B  65  ASP B  67 -1  O  CYS B  66   N  LEU B  25           
SHEET    1   B 4 LYS B  53  VAL B  54  0                                        
SHEET    2   B 4 HIS B  38  THR B  44 -1  N  TYR B  43   O  LYS B  53           
SHEET    3   B 4 ALA B  78  SER B  87 -1  O  VAL B  80   N  THR B  44           
SHEET    4   B 4 THR B  90  TRP B 100 -1  O  LEU B  92   N  GLY B  85           
SHEET    1   C 3 PHE B 112  GLY B 116  0                                        
SHEET    2   C 3 ILE B 121  LYS B 126 -1  O  ASN B 122   N  VAL B 115           
SHEET    3   C 3 ASN B 165  ILE B 170 -1  O  TYR B 168   N  VAL B 123           
SHEET    1   D 4 ILE B 150  HIS B 154  0                                        
SHEET    2   D 4 SER B 140  SER B 147 -1  N  ILE B 143   O  HIS B 154           
SHEET    3   D 4 ASN B 178  GLU B 186 -1  O  TYR B 184   N  VAL B 142           
SHEET    4   D 4 LYS B 199  LEU B 202 -1  O  THR B 201   N  TYR B 179           
SSBOND   1 CYS B   12    CYS B   95                          1555   1555  2.03  
SSBOND   2 CYS B   58    CYS B   66                          1555   1555  2.03  
SSBOND   3 CYS B  180    CYS B  200                          1555   1555  2.03  
SSBOND   4 CYS A    1    CYS A   98                          1555   1555  2.03  
SSBOND   5 CYS A   29    CYS A  138                          1555   1555  2.03  
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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