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Database: PDB
Entry: 1BJ8
LinkDB: 1BJ8
Original site: 1BJ8 
HEADER    RECEPTOR                                02-JUL-98   1BJ8              
TITLE     THIRD N-TERMINAL DOMAIN OF GP130, NMR, MINIMIZED AVERAGE              
TITLE    2 STRUCTURE                                                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: GP130;                                                     
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: THIRD N-TERMINAL DOMAIN;                                   
COMPND   5 ENGINEERED: YES;                                                     
COMPND   6 MUTATION: 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: ESCHERICHIA COLI BL21;                            
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 511693;                                     
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21                                       
KEYWDS    RECEPTOR, SIGNAL TRANSDUCER OF IL-6 TYPE CYTOKINES, THIRD N-          
KEYWDS   2 TERMINAL DOMAIN, TRANSMEMBRANE, GLYCOPROTEIN                         
EXPDTA    SOLUTION NMR                                                          
AUTHOR    T.KERNEBECK,S.PFLANZ,G.MULLER-NEWEN,G.KURAPKAT,R.M.SCHEEK,            
AUTHOR   2 K.DIJKSTRA,P.C.HEINRICH,A.WOLLMER,S.GRZESIEK,J.GROTZINGER            
REVDAT   2   24-FEB-09 1BJ8    1       VERSN                                    
REVDAT   1   13-JAN-99 1BJ8    0                                                
JRNL        AUTH   T.KERNEBECK,S.PFLANZ,G.MULLER-NEWEN,G.KURAPKAT,              
JRNL        AUTH 2 R.M.SCHEEK,K.DIJKSTRA,P.C.HEINRICH,A.WOLLMER,                
JRNL        AUTH 3 S.GRZESIEK,J.GROTZINGER                                      
JRNL        TITL   THE SIGNAL TRANSDUCER GP130: SOLUTION STRUCTURE OF           
JRNL        TITL 2 THE CARBOXY-TERMINAL DOMAIN OF THE CYTOKINE                  
JRNL        TITL 3 RECEPTOR HOMOLOGY REGION.                                    
JRNL        REF    PROTEIN SCI.                  V.   8     5 1999              
JRNL        REFN                   ISSN 0961-8368                               
JRNL        PMID   10210178                                                     
REMARK   1                                                                      
REMARK   1 REFERENCE 1                                                          
REMARK   1  AUTH   G.MULLER-NEWEN,S.PFLANZ,U.HASSIEPEN,J.STAHL,                 
REMARK   1  AUTH 2 A.WOLLMER,P.C.HEINRICH,J.GROTZINGER                          
REMARK   1  TITL   THE SIGNAL TRANSDUCER GP130--BACTERIAL EXPRESSION,           
REMARK   1  TITL 2 REFOLDING AND PROPERTIES OF THE CARBOXY-TERMINAL             
REMARK   1  TITL 3 DOMAIN OF THE CYTOKINE-BINDING MODULE                        
REMARK   1  REF    EUR.J.BIOCHEM.                V. 247   425 1997              
REMARK   1  REFN                   ISSN 0014-2956                               
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : DDD                                                  
REMARK   3   AUTHORS     : SCHEEK                                               
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: THE FINAL 22 STRUCTURES WERE              
REMARK   3  CALCULATED USING A TOTAL OF 1575 RESTRAINTS. DISTANCE BOUND         
REMARK   3  DRIVEN DYNAMICS WAS DONE FOR 1000 STEPS AT 1000 KELVIN,             
REMARK   3  FOLLOWED BY 1000 STEPS OF SIMULATED ANNEALING TO 10 KELVIN.         
REMARK   3  THE MEAN STRUCTURE WAS ENERGY MINIMIZED USING THE GROMOS            
REMARK   3  PROGRAMM PACKAGE.                                                   
REMARK   4                                                                      
REMARK   4 1BJ8 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 7.4                                
REMARK 210  IONIC STRENGTH                 : 200 MM NACL                        
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : WATER                              
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : CBCA(CO)NH, CBCANH, C(CO)NH,       
REMARK 210                                   HNCA, HBHA(CO)NH, 15N-EDITED       
REMARK 210                                   HOHAHA, 13C-EDITED TOCSY, 15N-     
REMARK 210                                   EDITED NOESY, 13C-EDITED           
REMARK 210                                   NOESY, HNHA                        
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ, 600 MHZ                   
REMARK 210  SPECTROMETER MODEL             : UNITY500, INOVA600, DMX600         
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN, BRUKER                     
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : DDD                                
REMARK 210   METHOD USED                   : DISTANCE GEOMETRY, RESTRAINED      
REMARK 210                                   MOLECULAR DYNAMICS, SIMULATED      
REMARK 210                                   ANNEALING                          
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 22                                 
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1                                  
REMARK 210 CONFORMERS, SELECTION CRITERIA  : LEAST RESTRAINT VIOLATION          
REMARK 210                                                                      
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL                
REMARK 210                                                                      
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR      
REMARK 210  SPECTROSCOPY ON 13C, 15N-LABELED PROTEIN                            
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: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ARG A  46   NE  -  CZ  -  NH1 ANGL. DEV. =   3.9 DEGREES          
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    ASP A   2     -103.41   -125.41                                   
REMARK 500    LYS A   3     -169.79   -129.49                                   
REMARK 500    ASN A   7      138.21      3.95                                   
REMARK 500    HIS A  10     -174.33    -68.42                                   
REMARK 500    GLU A  18      -79.17     31.31                                   
REMARK 500    ASN A  30      150.66    -49.08                                   
REMARK 500    SER A  32      -35.57    175.81                                   
REMARK 500    ILE A  33      137.23    -37.20                                   
REMARK 500    LYS A  34     -144.26    -98.31                                   
REMARK 500    SER A  35       38.97    -75.50                                   
REMARK 500    ILE A  37      103.69     49.06                                   
REMARK 500    SER A  54     -152.51    -96.90                                   
REMARK 500    PRO A  58       77.21    -67.81                                   
REMARK 500    GLU A  59      -63.51   -120.28                                   
REMARK 500    THR A  61       43.13    -88.18                                   
REMARK 500    SER A  63       81.72   -164.61                                   
REMARK 500    THR A  64       97.88     36.63                                   
REMARK 500    SER A  66      -14.21     61.12                                   
REMARK 500    ASP A  72       50.03     71.85                                   
REMARK 500    PHE A  76      -11.00     62.31                                   
REMARK 500    GLU A  88      129.67    -28.24                                   
REMARK 500    ASP A  89     -157.07    119.76                                   
REMARK 500    TRP A  94      135.44    -39.78                                   
REMARK 500    TRP A  97      128.23     -5.39                                   
REMARK 500    GLU A  99      177.44    170.19                                   
REMARK 500    TYR A 106     -124.53     33.49                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
REMARK 500                                                                      
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        RMS     TYPE                                    
REMARK 500    TYR A  41         0.11    SIDE_CHAIN                              
REMARK 500    TYR A  79         0.08    SIDE_CHAIN                              
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  1BJ8 A    3   109  UNP    P40189   IL6RB_HUMAN    219    325             
SEQRES   1 A  109  MET ASP LYS VAL LYS PRO ASN PRO PRO HIS ASN LEU SER          
SEQRES   2 A  109  VAL ILE ASN SER GLU GLU LEU SER SER ILE LEU LYS LEU          
SEQRES   3 A  109  THR TRP THR ASN PRO SER ILE LYS SER VAL ILE ILE LEU          
SEQRES   4 A  109  LYS TYR ASN ILE GLN TYR ARG THR LYS ASP ALA SER THR          
SEQRES   5 A  109  TRP SER GLN ILE PRO PRO GLU ASP THR ALA SER THR ARG          
SEQRES   6 A  109  SER SER PHE THR VAL GLN ASP LEU LYS PRO PHE THR GLU          
SEQRES   7 A  109  TYR VAL PHE ARG ILE ARG CYS MET LYS GLU ASP GLY LYS          
SEQRES   8 A  109  GLY TYR TRP SER ASP TRP SER GLU GLU ALA SER GLY ILE          
SEQRES   9 A  109  THR TYR GLU ASP ARG                                          
HELIX    1   1 ASP A   60  ALA A   62  5                                   3    
SHEET    1   A 2 LEU A  24  THR A  27  0                                        
SHEET    2   A 2 SER A  67  VAL A  70 -1  N  VAL A  70   O  LEU A  24           
SHEET    1   B 3 LEU A  39  THR A  47  0                                        
SHEET    2   B 3 GLU A  78  LYS A  87 -1  N  MET A  86   O  LYS A  40           
SHEET    3   B 3 GLU A  99  ILE A 104 -1  N  GLY A 103   O  TYR A  79           
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                         
(ATOM LINES ARE NOT SHOWN.)
END                                                                             
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