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Database: PDB
Entry: 2NCU
LinkDB: 2NCU
Original site: 2NCU 
HEADER    ANTIMICROBIAL PROTEIN                   18-APR-16   2NCU              
TITLE     NMR STRUCTURE OF KYE21 IN LPS MICELLES                                
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: HEPARIN COFACTOR 2;                                        
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: GLYCOSAMINOGLYCAN-BINDING SITE RESIDUES 192-212;           
COMPND   5 SYNONYM: HEPARIN COFACTOR II, HC-II, PROTEASE INHIBITOR LEUSERPIN-2, 
COMPND   6 HLS2, SERPIN D1;                                                     
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 SYNTHETIC: YES;                                                      
SOURCE   3 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
SOURCE   4 ORGANISM_COMMON: HUMAN;                                              
SOURCE   5 ORGANISM_TAXID: 9606                                                 
KEYWDS    ANTIMICROBIAL PEPTIDE, ANTIMICROBIAL PROTEIN                          
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    A.DATTA,A.BHUNIA,M.MALMSTEN                                           
REVDAT   3   05-APR-17 2NCU    1       JRNL                                     
REVDAT   2   29-MAR-17 2NCU    1       JRNL                                     
REVDAT   1   01-MAR-17 2NCU    0                                                
JRNL        AUTH   S.SINGH,A.DATTA,A.SCHMIDTCHEN,A.BHUNIA,M.MALMSTEN            
JRNL        TITL   TRYPTOPHAN END-TAGGING FOR PROMOTED LIPOPOLYSACCHARIDE       
JRNL        TITL 2 INTERACTIONS AND ANTI-INFLAMMATORY EFFECTS.                  
JRNL        REF    SCI REP                       V.   7   212 2017              
JRNL        REFN                   ESSN 2045-2322                               
JRNL        PMID   28303012                                                     
JRNL        DOI    10.1038/S41598-017-00188-7                                   
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CYANA 2.1, CYANA 2.1                                 
REMARK   3   AUTHORS     : GUNTERT, MUMENTHALER AND WUTHRICH (CYANA),           
REMARK   3                 GUNTERT, MUMENTHALER AND WUTHRICH (CYANA)            
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2NCU COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 22-APR-16.                  
REMARK 100 THE DEPOSITION ID IS D_1000104704.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 4.5                                
REMARK 210  IONIC STRENGTH                 : 0.01                               
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 1 MM PROTEIN, 1 MM DSS, 10 MM      
REMARK 210                                   SODIUM PHOSPHATE, 90% H2O/10% D2O  
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-1H TOCSY; 2D 1H-1H NOESY     
REMARK 210  SPECTROMETER FIELD STRENGTH    : 700 MHZ                            
REMARK 210  SPECTROMETER MODEL             : AVANCE III                         
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : NULL                               
REMARK 210   METHOD USED                   : DGSA-DISTANCE GEOMETRY SIMULATED   
REMARK 210                                   ANNEALING                          
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 100                                
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 20                                 
REMARK 210 CONFORMERS, SELECTION CRITERIA  : STRUCTURES WITH THE LOWEST         
REMARK 210                                   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 THR A   5      -74.34    -95.05                                   
REMARK 500  1 ARG A  17      -89.48   -101.70                                   
REMARK 500  2 THR A   5      -74.39    -94.93                                   
REMARK 500  2 ARG A  17      -90.10   -100.50                                   
REMARK 500  3 THR A   5      -74.26    -95.01                                   
REMARK 500  3 ARG A  17      -89.62   -101.69                                   
REMARK 500  3 ARG A  20      -74.26    -88.18                                   
REMARK 500  4 THR A   5      -72.34    -98.73                                   
REMARK 500  4 ARG A  17      -88.30   -102.05                                   
REMARK 500  5 THR A   5      -74.24    -94.83                                   
REMARK 500  5 ARG A  17      -89.65   -101.78                                   
REMARK 500  6 ARG A  17      -89.72   -100.55                                   
REMARK 500  7 THR A   5      -74.39    -95.16                                   
REMARK 500  7 ARG A  17      -94.09    -96.13                                   
REMARK 500  8 THR A   5      -69.04   -101.00                                   
REMARK 500  8 ARG A  17      -89.24   -101.45                                   
REMARK 500  9 ARG A  17      -89.73   -101.28                                   
REMARK 500 10 GLU A   3      -65.49   -100.58                                   
REMARK 500 10 ARG A  17      -89.23   -101.12                                   
REMARK 500 10 ARG A  20      -74.99   -119.77                                   
REMARK 500 11 THR A   5      -76.54   -101.41                                   
REMARK 500 11 ARG A  17      -89.40   -101.85                                   
REMARK 500 12 GLU A   3      -54.90   -120.25                                   
REMARK 500 12 THR A   5      -70.77   -103.05                                   
REMARK 500 12 ARG A  17      -94.25    -94.66                                   
REMARK 500 13 THR A   5      -76.15   -101.15                                   
REMARK 500 13 ARG A  17      -90.69    -96.63                                   
REMARK 500 14 THR A   5      -71.79    -93.77                                   
REMARK 500 14 ARG A  17      -90.40    -97.02                                   
REMARK 500 15 THR A   5      -72.65    -92.38                                   
REMARK 500 15 ARG A  17      -89.15   -101.03                                   
REMARK 500 16 THR A   5      -74.67   -100.53                                   
REMARK 500 16 ARG A  17      -90.16    -97.64                                   
REMARK 500 17 ARG A  17      -89.24   -102.26                                   
REMARK 500 18 ARG A  17      -93.30    -95.99                                   
REMARK 500 19 THR A   5      -71.23   -102.03                                   
REMARK 500 19 ARG A  17      -88.22    -99.75                                   
REMARK 500 20 GLU A   3      -54.09   -120.68                                   
REMARK 500 20 THR A   5      -66.21   -106.92                                   
REMARK 500 20 ARG A  17      -90.37    -93.44                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 26036   RELATED DB: BMRB                                 
REMARK 900 RELATED ID: 2NCV   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 2NCW   RELATED DB: PDB                                   
DBREF  2NCU A    1    21  UNP    P05546   HEP2_HUMAN     192    212             
SEQRES   1 A   21  LYS TYR GLU ILE THR THR ILE HIS ASN LEU PHE ARG LYS          
SEQRES   2 A   21  LEU THR HIS ARG LEU PHE ARG ARG                              
HELIX    1   1 PHE A   11  ARG A   17  1                                   7    
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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