GenomeNet

Database: PDB
Entry: 6CWS
LinkDB: 6CWS
Original site: 6CWS 
HEADER    CYTOKINE                                30-MAR-18   6CWS              
TITLE     THE NMR SOLUTION STRUCTURE OF CCL28                                   
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: C-C MOTIF CHEMOKINE 28;                                    
COMPND   3 CHAIN: A;                                                            
COMPND   4 SYNONYM: MUCOSAE-ASSOCIATED EPITHELIAL CHEMOKINE,MEC,PROTEIN CCK1,   
COMPND   5 SMALL-INDUCIBLE CYTOKINE A28;                                        
COMPND   6 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: CCL28, SCYA28;                                                 
SOURCE   6 EXPRESSION_SYSTEM: APHYOSEMION ETSAMENSE;                            
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 310954;                                     
SOURCE   8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);                                 
SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PET28A                                    
KEYWDS    CCL28, CHEMOKINE, ANTIFUNGAL ACTIVITY, CYTOKINE                       
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    M.A.THOMAS,F.C.PETERSON,B.F.VOLKMAN                                   
REVDAT   4   04-DEC-19 6CWS    1       REMARK                                   
REVDAT   3   20-FEB-19 6CWS    1       REMARK                                   
REVDAT   2   29-AUG-18 6CWS    1       JRNL                                     
REVDAT   1   04-JUL-18 6CWS    0                                                
JRNL        AUTH   M.A.THOMAS,J.HE,F.C.PETERSON,A.R.HUPPLER,B.F.VOLKMAN         
JRNL        TITL   THE SOLUTION STRUCTURE OF CCL28 REVEALS STRUCTURAL LABILITY  
JRNL        TITL 2 THAT DOES NOT CONSTRAIN ANTIFUNGAL ACTIVITY.                 
JRNL        REF    J. MOL. BIOL.                 V. 430  3266 2018              
JRNL        REFN                   ESSN 1089-8638                               
JRNL        PMID   29913161                                                     
JRNL        DOI    10.1016/J.JMB.2018.06.001                                    
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CYANA, CYANA                                         
REMARK   3   AUTHORS     : GUNTERT, MUMENTHALER AND WUTHRICH (CYANA),           
REMARK   3                 GUNTERT, MUMENTHALER AND WUTHRICH (CYANA)            
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: STRUCTURES ARE BASED ON A TOTAL OF 1487   
REMARK   3  RESTRAINTS, 1382 NOE-DERIVED DISTANCE CONSTRAINTS AND 105           
REMARK   3  DIHEDRAL ANGLE CONSTRAINTS                                          
REMARK   4                                                                      
REMARK   4 6CWS COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 02-APR-18.                  
REMARK 100 THE DEPOSITION ID IS D_1000232852.                                   
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 298                                
REMARK 210  PH                             : 6.2                                
REMARK 210  IONIC STRENGTH                 : 15                                 
REMARK 210  PRESSURE                       : 1 ATM                              
REMARK 210  SAMPLE CONTENTS                : 0.7 MM [U-99% 13C; U-99% 15N]      
REMARK 210                                   CCL28, 25 MM [U-99% 2H] MES,       
REMARK 210                                   0.02 % SODIUM AZIDE, 95% H2O/5%    
REMARK 210                                   D2O                                
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 3D 1H-15N NOESY; 3D 1H-13C NOESY   
REMARK 210                                   ALIPHATIC; 3D 1H-13C NOESY         
REMARK 210                                   AROMATIC                           
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600.13 MHZ                         
REMARK 210  SPECTROMETER MODEL             : DRX                                
REMARK 210  SPECTROMETER MANUFACTURER      : BRUKER                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : TOPSPIN 2.6, NMRPIPE, XEASY,       
REMARK 210                                   GARANT, X-PLOR NIH                 
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  : TARGET FUNCTION                    
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: 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  HH22  ARG A    31     OD1  ASP A    38              1.59            
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 PRO A   6      105.49    -58.69                                   
REMARK 500  1 HIS A  17      -80.68     68.82                                   
REMARK 500  1 ASP A  36      -63.75   -168.72                                   
REMARK 500  1 ASP A  38      -71.97   -120.69                                   
REMARK 500  1 ASP A  40       28.18    -72.59                                   
REMARK 500  1 CYS A  80      -62.54   -120.69                                   
REMARK 500  1 LYS A  88      125.91    173.07                                   
REMARK 500  1 ASN A  92      -71.58    -64.83                                   
REMARK 500  1 ARG A  93       -9.19   -143.05                                   
REMARK 500  1 LYS A  98       99.86   -168.01                                   
REMARK 500  1 THR A 106       88.74     59.83                                   
REMARK 500  2 ILE A   4      -54.74     75.40                                   
REMARK 500  2 HIS A  17      -74.79     65.79                                   
REMARK 500  2 ASP A  36      -50.15   -170.73                                   
REMARK 500  2 ASP A  38      -72.36   -128.59                                   
REMARK 500  2 ASP A  40       44.87    -76.20                                   
REMARK 500  2 LYS A  72      108.33    -53.68                                   
REMARK 500  2 HIS A  85     -163.11     66.50                                   
REMARK 500  2 LYS A  88      -47.32     72.99                                   
REMARK 500  2 ARG A  89      175.12     67.95                                   
REMARK 500  2 HIS A  99      -69.05   -129.00                                   
REMARK 500  3 PRO A   6       36.49    -73.97                                   
REMARK 500  3 ILE A   7       84.52     66.33                                   
REMARK 500  3 HIS A  17      -78.63     64.62                                   
REMARK 500  3 ASP A  36     -148.47   -174.75                                   
REMARK 500  3 CYS A  39       -2.14   -171.71                                   
REMARK 500  3 GLN A  96      -46.98    173.09                                   
REMARK 500  3 LYS A  98      -73.87   -145.33                                   
REMARK 500  4 GLU A   2      149.16     69.72                                   
REMARK 500  4 ILE A   7       90.23     62.16                                   
REMARK 500  4 ALA A   8       20.03   -147.97                                   
REMARK 500  4 HIS A  17      -67.84     68.82                                   
REMARK 500  4 ASP A  36      -63.05   -156.57                                   
REMARK 500  4 ASP A  38      -72.96   -119.70                                   
REMARK 500  4 LYS A  72      -82.52    -48.83                                   
REMARK 500  4 LYS A  73      -43.96    166.30                                   
REMARK 500  4 ASN A  74        8.36    -68.25                                   
REMARK 500  4 LYS A  76      102.06     70.76                                   
REMARK 500  4 ASN A  78       29.11   -143.76                                   
REMARK 500  4 CYS A  80      -64.84   -101.00                                   
REMARK 500  4 LYS A  84       30.36   -143.56                                   
REMARK 500  4 LYS A  88     -162.49    -78.07                                   
REMARK 500  4 ASN A  92      108.19     70.09                                   
REMARK 500  4 ALA A  94       22.91   -140.18                                   
REMARK 500  4 HIS A  95      102.00     72.22                                   
REMARK 500  4 GLN A  96       96.81    -65.98                                   
REMARK 500  4 TYR A 102      -68.66     71.50                                   
REMARK 500  5 ILE A   4      -38.18   -165.51                                   
REMARK 500  5 ALA A   8      -74.15    -91.07                                   
REMARK 500  5 SER A   9      -46.61   -139.23                                   
REMARK 500                                                                      
REMARK 500 THIS ENTRY HAS     235 RAMACHANDRAN OUTLIERS.                        
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 30445   RELATED DB: BMRB                                 
REMARK 900 THE NMR SOLUTION STRUCTURE OF CCL28                                  
DBREF  6CWS A    1   108  UNP    Q9NRJ3   CCL28_HUMAN     20    127             
SEQRES   1 A  108  SER GLU ALA ILE LEU PRO ILE ALA SER SER CYS CYS THR          
SEQRES   2 A  108  GLU VAL SER HIS HIS ILE SER ARG ARG LEU LEU GLU ARG          
SEQRES   3 A  108  VAL ASN MET CYS ARG ILE GLN ARG ALA ASP GLY ASP CYS          
SEQRES   4 A  108  ASP LEU ALA ALA VAL ILE LEU HIS VAL LYS ARG ARG ARG          
SEQRES   5 A  108  ILE CYS VAL SER PRO HIS ASN HIS THR VAL LYS GLN TRP          
SEQRES   6 A  108  MET LYS VAL GLN ALA ALA LYS LYS ASN GLY LYS GLY ASN          
SEQRES   7 A  108  VAL CYS HIS ARG LYS LYS HIS HIS GLY LYS ARG ASN SER          
SEQRES   8 A  108  ASN ARG ALA HIS GLN GLY LYS HIS GLU THR TYR GLY HIS          
SEQRES   9 A  108  LYS THR PRO TYR                                              
HELIX    1 AA1 SER A   20  GLU A   25  1                                   6    
HELIX    2 AA2 ASN A   59  ALA A   71  1                                  13    
SHEET    1 AA1 3 VAL A  27  GLN A  33  0                                        
SHEET    2 AA1 3 ALA A  43  VAL A  48 -1  O  HIS A  47   N  ASN A  28           
SHEET    3 AA1 3 ARG A  52  VAL A  55 -1  O  VAL A  55   N  VAL A  44           
SSBOND   1 CYS A   11    CYS A   39                          1555   1555  2.01  
SSBOND   2 CYS A   12    CYS A   54                          1555   1555  2.03  
SSBOND   3 CYS A   30    CYS A   80                          1555   1555  2.04  
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                                                                             
DBGET integrated database retrieval system