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    HEADER    PEPTIDE BINDING PROTEIN                 18-MAR-15   2N0X              
    TITLE     THREE DIMENSIONAL STRUCTURE OF EPI-X4, A HUMAN ALBUMIN-DERIVED PEPTIDE
    TITLE    2 THAT REGULATES INNATE IMMUNITY THROUGH THE CXCR4/CXCL12 CHEMOTACTIC  
    TITLE    3 AXIS AND ANTAGONIZES HIV-1 ENTRY                                     
    COMPND    MOL_ID: 1;                                                            
    COMPND   2 MOLECULE: SERUM ALBUMIN;                                             
    COMPND   3 CHAIN: A;                                                            
    COMPND   4 FRAGMENT: ALBUMIN 3 DOMAIN RESIDUES 432-447                          
    SOURCE    MOL_ID: 1;                                                            
    SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
    SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
    SOURCE   4 ORGANISM_TAXID: 9606                                                 
    KEYWDS    ANTAGONIST, INHIBITOR PEPTIDE, PEPTIDE BINDING PROTEIN                
    EXPDTA    SOLUTION NMR                                                          
    NUMMDL    20                                                                    
    AUTHOR    J.PEREZ-CASTELLS,A.CANALES,J.JIMENEZ-BARBERO,G.GIMENEZ-GALLEGO        
    REVDAT   3   20-MAY-15 2N0X    1       JRNL                                     
    REVDAT   2   13-MAY-15 2N0X    1       JRNL                                     
    REVDAT   1   29-APR-15 2N0X    0                                                
    JRNL        AUTH   O.ZIRAFI,K.A.KIM,L.STANDKER,K.B.MOHR,D.SAUTER,A.HEIGELE,     
    JRNL        AUTH 2 S.F.KLUGE,E.WIERCINSKA,D.CHUDZIAK,R.RICHTER,B.MOEPPS,        
    JRNL        AUTH 3 P.GIERSCHIK,V.VAS,H.GEIGER,M.LAMLA,T.WEIL,T.BURSTER,         
    JRNL        AUTH 4 A.ZGRAJA,F.DAUBEUF,N.FROSSARD,M.HACHET-HAAS,F.HEUNISCH,      
    JRNL        AUTH 5 C.REICHETZEDER,J.L.GALZI,J.PEREZ-CASTELLS,                   
    JRNL        AUTH 6 A.CANALES-MAYORDOMO,J.JIMENEZ-BARBERO,G.GIMENEZ-GALLEGO,     
    JRNL        AUTH 7 M.SCHNEIDER,J.SHORTER,A.TELENTI,B.HOCHER,W.G.FORSSMANN,      
    JRNL        AUTH 8 H.BONIG,F.KIRCHHOFF,J.MUNCH                                  
    JRNL        TITL   DISCOVERY AND CHARACTERIZATION OF AN ENDOGENOUS CXCR4        
    JRNL        TITL 2 ANTAGONIST.                                                  
    JRNL        REF    CELL REP                      V.  11   737 2015              
    JRNL        REFN                   ESSN 2211-1247                               
    JRNL        PMID   25921529                                                     
    JRNL        DOI    10.1016/J.CELREP.2015.03.061                                 
    REMARK   2                                                                      
    REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
    REMARK   3                                                                      
    REMARK   3 REFINEMENT.                                                          
    REMARK   3   PROGRAM     : CYANA                                                
    REMARK   3   AUTHORS     : GUNTERT, MUMENTHALER AND WUTHRICH                    
    REMARK   3                                                                      
    REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
    REMARK   4                                                                      
    REMARK   4 2N0X COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
    REMARK 100                                                                      
    REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-APR-15.                  
    REMARK 100 THE RCSB ID CODE IS RCSB104282.                                      
    REMARK 210                                                                      
    REMARK 210 EXPERIMENTAL DETAILS                                                 
    REMARK 210  EXPERIMENT TYPE                : NMR                                
    REMARK 210  TEMPERATURE           (KELVIN) : 298                                
    REMARK 210  PH                             : 7                                  
    REMARK 210  IONIC STRENGTH                 : NULL                               
    REMARK 210  PRESSURE                       : AMBIENT                            
    REMARK 210  SAMPLE CONTENTS                : 10 MM SODIUM PHOSPHATE, 90% H2O/   
    REMARK 210                                   10% D2O                            
    REMARK 210                                                                      
    REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-1H TOCSY; 2D 1H-1H NOESY     
    REMARK 210  SPECTROMETER FIELD STRENGTH    : 800 MHZ; 600 MHZ; 500 MHZ          
    REMARK 210  SPECTROMETER MODEL             : AVANCE                             
    REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
    REMARK 210                                                                      
    REMARK 210  STRUCTURE DETERMINATION.                                            
    REMARK 210   SOFTWARE USED                 : CYANA                              
    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               
    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 PRO A   9       83.25    -69.77                                   
    REMARK 500  1 THR A  15       72.24   -107.02                                   
    REMARK 500  2 ARG A   3      -53.37   -159.55                                   
    REMARK 500  2 THR A   5      174.37    -54.80                                   
    REMARK 500  2 LYS A   7     -172.04   -173.64                                   
    REMARK 500  6 VAL A   2       40.07   -106.45                                   
    REMARK 500  6 GLN A  10      -72.57   -150.00                                   
    REMARK 500  6 PRO A  14       79.94    -69.79                                   
    REMARK 500  6 THR A  15       74.25   -118.18                                   
    REMARK 500  8 THR A  15       69.77   -106.94                                   
    REMARK 500 10 THR A   5      172.62    -57.77                                   
    REMARK 500 10 LYS A   7     -176.09   -174.06                                   
    REMARK 500 10 SER A  12      122.94   -175.15                                   
    REMARK 500 11 LYS A   7     -168.17   -104.83                                   
    REMARK 500 11 THR A  15       43.12   -102.95                                   
    REMARK 500 12 PRO A   9       84.76    -69.78                                   
    REMARK 500 12 GLN A  10      -67.46   -131.11                                   
    REMARK 500 12 VAL A  11      -47.49   -131.15                                   
    REMARK 500 13 TYR A   4      -68.04   -105.75                                   
    REMARK 500 15 TYR A   4      -68.52   -132.20                                   
    REMARK 500 15 LYS A   7     -168.11   -111.50                                   
    REMARK 500 15 SER A  12     -179.75   -179.65                                   
    REMARK 500 16 ARG A   3      -55.93   -155.78                                   
    REMARK 500 16 TYR A   4      -68.55    -97.43                                   
    REMARK 500 16 LYS A   7     -169.77   -120.65                                   
    REMARK 500 16 GLN A  10      -75.05   -120.17                                   
    REMARK 500 17 ARG A   3      -74.08    -51.98                                   
    REMARK 500 17 LYS A   7     -169.69   -122.70                                   
    REMARK 500 17 GLN A  10      -74.97   -125.43                                   
    REMARK 500 17 PRO A  14       78.94    -69.75                                   
    REMARK 500 17 THR A  15       98.14    -68.31                                   
    REMARK 500 18 LYS A   7     -169.08   -115.84                                   
    REMARK 500 18 GLN A  10       52.02   -149.78                                   
    REMARK 500 18 PRO A  14       99.63    -69.76                                   
    REMARK 500 18 THR A  15       78.50   -105.58                                   
    REMARK 500 19 THR A   5      170.50    -57.35                                   
    REMARK 500 20 VAL A   2       69.42   -111.72                                   
    REMARK 500 20 ARG A   3      -41.54   -132.89                                   
    REMARK 500 20 TYR A   4      -66.23   -106.36                                   
    REMARK 500 20 PRO A  14     -179.52    -69.80                                   
    REMARK 500 20 THR A  15       83.86     46.71                                   
    REMARK 500                                                                      
    REMARK 500 REMARK: NULL                                                         
    REMARK 900                                                                      
    REMARK 900 RELATED ENTRIES                                                      
    REMARK 900 RELATED ID: 25539   RELATED DB: BMRB                                 
    DBREF  2N0X A    1    16  UNP    P02768   ALBU_HUMAN     432    447             
    SEQRES   1 A   16  LEU VAL ARG TYR THR LYS LYS VAL PRO GLN VAL SER THR          
    SEQRES   2 A   16  PRO THR LEU                                                  
    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                         

    3D molecular view of vibration

    Displacement vectors
    Display
    Animation
    Display

    Still image of displacement vectors and GIF animation


    Mode 1

    Time-average properties and properties of the 10 lowest-frequency modes

    Fluctuation of atoms:
    Time average and for the 3 lowest-frequency modes.
    Fluctuation of dihedral angles:
    Time average and for the 3 lowest-frequency modes.
    Fluctuation of atomsFluctuation of dihedral angles

    Correlations between fluctuations of atoms

    Mode 1
    Correlations between fluctuations of atoms - Mode 1
    Time Average
    Time Average
    Distance map
    Distance map

    Calculation note

    PDB file name : pdb2n0x.ent

    Chains and HETATMs selected: 
      ATOM        A

    The following atoms are removed from PDB data on concern that they may have 
    abnormally large fluctuations, because they interact with few atoms.
      ATOM    100  CG  LYS A   6       2.996  -6.867   1.518  1.00  0.11           C  
      ATOM    101  CD  LYS A   6       1.587  -6.386   1.821  1.00 51.51           C  
      ATOM    102  CE  LYS A   6       1.219  -5.173   0.979  1.00 21.22           C  
      ATOM    103  NZ  LYS A   6      -0.254  -5.044   0.807  1.00 74.11           N  

    = Normal mode analysis calculation =

    No. of modes used in the calculation : All modes.

    Parameters of potential energies:
      1-4 and 1-5 non-bonded interactions: E(d) = A*exp(-d(PDB)**2/B**2)(d-d(PDB))**2.
      Loop-closing potential:              E(d) = A*(d-d(PDB))**2.
        for a disulfide bond and one of the bonds in the DNA and RNA sugar ring.
      where d and d(PDB) are distances between atoms in calculation and in PDB data, 
      respectively.

      Interaction type   A       B      Cutoff distance (A)
        1-4             1.00    5.00      100.00
        1-5             1.00    5.00      100.00
        Loop-closing  100.00

    Temperature adjustment by magnitude of fluctuation:
      Set to mean displacements of atoms       0.500 A

    Animation
      No. of frames: 11
      Mean displacements (A):    0.50

    Displacement vector
      Mean length of vectors (A):    3.00