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Database: PDB
Entry: 2KDT
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Original site: 2KDT 
HEADER    PROTEIN TRANSPORT                       19-JAN-09   2KDT              
TITLE     PC1/3 DCSG SORTING DOMAIN STRUCTURE IN DPC                            
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: NEUROENDOCRINE CONVERTASE 1;                               
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: DCSG SORTING DOMAIN;                                       
COMPND   5 SYNONYM: NEC 1, PROHORMONE CONVERTASE 1, PROPROTEIN                  
COMPND   6 CONVERTASE 1, PC1, PC3, FURIN HOMOLOG, PROPEPTIDE-                   
COMPND   7 PROCESSING PROTEASE;                                                 
COMPND   8 EC: 3.4.21.93;                                                       
COMPND   9 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: MUS MUSCULUS;                                   
SOURCE   3 ORGANISM_COMMON: MOUSE;                                              
SOURCE   4 ORGANISM_TAXID: 10090;                                               
SOURCE   5 GENE: PCSK1, ATT-1, NEC-1, NEC1;                                     
SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
SOURCE   8 EXPRESSION_SYSTEM_VECTOR: PGEX-2T                                    
KEYWDS    SECRETORY GRANULES, PROHORME CONVERTASE, CALCIUM, CLEAVAGE            
KEYWDS   2 ON PAIR OF BASIC RESIDUES, CYTOPLASMIC VESICLE,                      
KEYWDS   3 GLYCOPROTEIN, HYDROLASE, PROTEASE, SERINE PROTEASE,                  
KEYWDS   4 ZYMOGEN, PROTEIN TRANSPORT                                           
EXPDTA    SOLUTION NMR                                                          
NUMMDL    20                                                                    
AUTHOR    J.D.DIKEAKOS,P.DI LELLO,M.J.LACOMBE,R.GHIRLANDO,P.LEGAULT,            
AUTHOR   2 T.L.REUDELHUBER,J.G.OMICHINSKI                                       
REVDAT   2   30-JUN-09 2KDT    1       JRNL                                     
REVDAT   1   07-APR-09 2KDT    0                                                
JRNL        AUTH   J.D.DIKEAKOS,P.DI LELLO,M.J.LACOMBE,R.GHIRLANDO,             
JRNL        AUTH 2 P.LEGAULT,T.L.REUDELHUBER,J.G.OMICHINSKI                     
JRNL        TITL   FUNCTIONAL AND STRUCTURAL CHARACTERIZATION OF A              
JRNL        TITL 2 DENSE CORE SECRETORY GRANULE SORTING DOMAIN FROM             
JRNL        TITL 3 THE PC1/3 PROTEASE.                                          
JRNL        REF    PROC.NATL.ACAD.SCI.USA        V. 106  7408 2009              
JRNL        REFN                   ISSN 0027-8424                               
JRNL        PMID   19376969                                                     
JRNL        DOI    10.1073/PNAS.0809576106                                      
REMARK   1                                                                      
REMARK   2                                                                      
REMARK   2 RESOLUTION. NOT APPLICABLE.                                          
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : CNS                                                  
REMARK   3   AUTHORS     : BRUNGER, ADAMS, CLORE, GROS, NILGES AND READ         
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
REMARK   4                                                                      
REMARK   4 2KDT COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 18-FEB-09.                  
REMARK 100 THE RCSB ID CODE IS RCSB100996.                                      
REMARK 210                                                                      
REMARK 210 EXPERIMENTAL DETAILS                                                 
REMARK 210  EXPERIMENT TYPE                : NMR                                
REMARK 210  TEMPERATURE           (KELVIN) : 300                                
REMARK 210  PH                             : 6.5                                
REMARK 210  IONIC STRENGTH                 : NULL                               
REMARK 210  PRESSURE                       : AMBIENT                            
REMARK 210  SAMPLE CONTENTS                : 1 MM [U-100% 15N] PC1/3 DCSG-      
REMARK 210                                   SORTING DOMAIN, 1 MM [U-100%       
REMARK 210                                   13C; U-100% 15N] PC1/3 DCSG-       
REMARK 210                                   SORTING DOMAIN, 90% H2O/10% D2O    
REMARK 210                                                                      
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 3D HNCO; 3D        
REMARK 210                                   HNCA; 3D HNCACB; 3D HBHA(CO)       
REMARK 210                                   NH; 3D HN(CO)CA; 3D HCCH-          
REMARK 210                                   TOCSY; 3D 1H-15N NOESY; 3D 1H-     
REMARK 210                                   13C NOESY                          
REMARK 210  SPECTROMETER FIELD STRENGTH    : 500 MHZ; 800 MHZ; 600 MHZ          
REMARK 210  SPECTROMETER MODEL             : UNITY                              
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN                             
REMARK 210                                                                      
REMARK 210  STRUCTURE DETERMINATION.                                            
REMARK 210   SOFTWARE USED                 : CNS, NMRVIEW, VNMR                 
REMARK 210   METHOD USED                   : TORSION ANGLE DYNAMICS             
REMARK 210                                                                      
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 50                                 
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 465                                                                      
REMARK 465 MISSING RESIDUES                                                     
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE                       
REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;                   
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)                            
REMARK 465   MODELS 1-20                                                        
REMARK 465     RES C SSSEQI                                                     
REMARK 465     GLY A   709                                                      
REMARK 465     SER A   710                                                      
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 LEU A 713       52.36   -176.53                                   
REMARK 500  1 GLU A 714       95.35   -176.55                                   
REMARK 500  1 SER A 719       82.25     45.55                                   
REMARK 500  1 LYS A 732      -56.56   -179.67                                   
REMARK 500  1 HIS A 736      -73.78   -157.68                                   
REMARK 500  1 ARG A 737      -67.67     68.74                                   
REMARK 500  1 ASP A 739       85.40    -61.39                                   
REMARK 500  1 GLU A 752       81.69   -156.49                                   
REMARK 500  2 LYS A 712      -69.20     68.33                                   
REMARK 500  2 GLU A 714       92.49     61.31                                   
REMARK 500  2 SER A 716       50.06   -145.39                                   
REMARK 500  2 SER A 719       89.60   -162.44                                   
REMARK 500  2 ASN A 730       36.74    -99.55                                   
REMARK 500  2 THR A 731       57.22   -103.84                                   
REMARK 500  2 LYS A 732      -56.52   -179.82                                   
REMARK 500  2 ARG A 737       78.76     60.74                                   
REMARK 500  2 ASP A 739       88.02    -59.65                                   
REMARK 500  2 GLU A 751       58.65   -159.05                                   
REMARK 500  3 LYS A 712       76.65    -67.02                                   
REMARK 500  3 LEU A 713      100.72     60.33                                   
REMARK 500  3 GLU A 714       84.44     61.22                                   
REMARK 500  3 SER A 719       89.41   -161.95                                   
REMARK 500  3 LYS A 732      -56.12    179.62                                   
REMARK 500  3 ASP A 739      -53.21   -176.48                                   
REMARK 500  4 GLU A 714       81.43   -177.08                                   
REMARK 500  4 SER A 716       88.01     59.70                                   
REMARK 500  4 GLU A 717       39.09   -142.11                                   
REMARK 500  4 SER A 719       83.03     45.59                                   
REMARK 500  4 TYR A 734      -51.57   -148.19                                   
REMARK 500  4 ASP A 738      169.17     59.43                                   
REMARK 500  4 ASP A 739      -75.64   -176.58                                   
REMARK 500  4 ARG A 740      -68.44     68.22                                   
REMARK 500  4 GLU A 751       39.20   -156.92                                   
REMARK 500  4 GLU A 752       82.37     45.44                                   
REMARK 500  5 GLU A 714       95.59   -177.05                                   
REMARK 500  5 SER A 719       89.40   -162.83                                   
REMARK 500  5 TYR A 734      -48.36   -134.89                                   
REMARK 500  5 ASP A 739       37.43   -176.51                                   
REMARK 500  6 LEU A 713       39.98   -173.95                                   
REMARK 500  6 GLU A 714       92.10     60.84                                   
REMARK 500  6 SER A 716       77.87     60.09                                   
REMARK 500  6 GLU A 717       38.91   -149.46                                   
REMARK 500  6 SER A 719       78.29   -164.56                                   
REMARK 500  6 ASN A 730      -65.93     69.38                                   
REMARK 500  6 PRO A 733       58.33    -92.53                                   
REMARK 500  6 ARG A 737      -67.57   -169.99                                   
REMARK 500  6 ASP A 738      147.66     62.63                                   
REMARK 500  6 ASP A 739      -65.63   -177.26                                   
REMARK 500  6 GLU A 752       82.29     45.60                                   
REMARK 500  7 SER A 719       83.55     46.24                                   
REMARK 500  7 TYR A 734       32.03   -149.47                                   
REMARK 500  7 LYS A 735      -57.24   -172.94                                   
REMARK 500  7 HIS A 736      157.07     60.81                                   
REMARK 500  7 ASP A 739       78.75   -176.16                                   
REMARK 500  7 GLU A 751       62.09   -157.87                                   
REMARK 500  8 GLU A 714       80.00     60.85                                   
REMARK 500  8 SER A 716       39.84    -97.49                                   
REMARK 500  8 SER A 719       90.02   -164.28                                   
REMARK 500  8 TYR A 734      -74.23    -85.03                                   
REMARK 500  8 LYS A 735      117.11   -176.05                                   
REMARK 500  8 ARG A 737       83.46   -158.93                                   
REMARK 500  8 ASP A 738      -52.26   -175.65                                   
REMARK 500  8 ASP A 739       72.27    -68.53                                   
REMARK 500  8 ARG A 740      -59.57   -152.09                                   
REMARK 500  8 GLU A 752       80.54   -157.58                                   
REMARK 500  9 LEU A 713       41.20   -172.47                                   
REMARK 500  9 GLU A 714       40.27   -176.51                                   
REMARK 500  9 GLU A 717       38.92   -140.14                                   
REMARK 500  9 SER A 719       89.51   -162.21                                   
REMARK 500  9 ASN A 730      -69.27     68.55                                   
REMARK 500  9 THR A 731      105.48     57.00                                   
REMARK 500  9 ARG A 737       75.43    -67.20                                   
REMARK 500  9 ASP A 738      101.07   -179.76                                   
REMARK 500  9 ASP A 739       89.84   -177.03                                   
REMARK 500  9 ARG A 740      -65.32     69.33                                   
REMARK 500 10 LYS A 712       87.09   -161.09                                   
REMARK 500 10 GLU A 714       79.80   -175.54                                   
REMARK 500 10 SER A 716       78.72     59.30                                   
REMARK 500 10 GLU A 717       38.24   -143.24                                   
REMARK 500 10 ASN A 730      -80.03     64.33                                   
REMARK 500 10 LYS A 732      -55.90    174.10                                   
REMARK 500 10 TYR A 734      100.95   -170.06                                   
REMARK 500 10 HIS A 736     -176.79     61.12                                   
REMARK 500 10 ARG A 737       33.70   -168.26                                   
REMARK 500 10 ARG A 740      -54.57   -124.54                                   
REMARK 500 11 LEU A 713       94.90     58.75                                   
REMARK 500 11 GLU A 714       95.92   -177.59                                   
REMARK 500 11 SER A 716       57.04   -141.68                                   
REMARK 500 11 SER A 719       89.99   -164.02                                   
REMARK 500 11 ASN A 730       96.00    -65.70                                   
REMARK 500 11 LYS A 735      -79.21     63.97                                   
REMARK 500 11 HIS A 736      -66.79   -142.75                                   
REMARK 500 11 ASP A 739       80.14   -177.07                                   
REMARK 500 12 GLU A 714       85.12   -177.15                                   
REMARK 500 12 SER A 716       66.00   -116.55                                   
REMARK 500 12 SER A 719       89.36   -162.21                                   
REMARK 500 12 LYS A 732      -56.22    179.66                                   
REMARK 500 12 HIS A 736       87.17    -60.04                                   
REMARK 500 12 ARG A 737       31.14   -146.42                                   
REMARK 500 12 ASP A 738       84.20     60.21                                   
REMARK 500 13 LEU A 713       86.00     60.98                                   
REMARK 500 13 GLU A 714       87.36     60.95                                   
REMARK 500 13 SER A 719       89.97   -164.16                                   
REMARK 500 13 LYS A 732      -56.39    179.58                                   
REMARK 500 13 ASP A 739       37.76   -176.82                                   
REMARK 500 13 ARG A 740      -51.59   -132.26                                   
REMARK 500 13 GLU A 752       39.70   -157.90                                   
REMARK 500 14 LEU A 713       48.63   -176.09                                   
REMARK 500 14 GLU A 714       90.35     61.08                                   
REMARK 500 14 SER A 716       40.01    -96.92                                   
REMARK 500 14 GLU A 717       38.42   -141.14                                   
REMARK 500 14 SER A 719       89.85   -163.52                                   
REMARK 500 14 THR A 731       83.84   -164.87                                   
REMARK 500 14 TYR A 734       29.73   -153.39                                   
REMARK 500 14 HIS A 736       77.53     63.35                                   
REMARK 500 14 ASP A 739      -73.23     66.35                                   
REMARK 500 14 ARG A 740      -66.94     69.32                                   
REMARK 500 14 GLU A 752       82.32     45.40                                   
REMARK 500 15 LEU A 713       85.84     60.24                                   
REMARK 500 15 SER A 716       88.85   -177.27                                   
REMARK 500 15 SER A 719       89.91   -163.88                                   
REMARK 500 15 TYR A 734      -47.18   -132.92                                   
REMARK 500 15 LYS A 735      -64.25   -101.04                                   
REMARK 500 15 HIS A 736      -69.82     68.24                                   
REMARK 500 15 ASP A 739       86.97     61.03                                   
REMARK 500 16 LYS A 712      -67.95     68.51                                   
REMARK 500 16 LEU A 713       78.54   -112.93                                   
REMARK 500 16 SER A 719       90.33   -165.07                                   
REMARK 500 16 THR A 731      164.59     57.96                                   
REMARK 500 16 TYR A 734      -47.32   -147.04                                   
REMARK 500 16 HIS A 736       36.31    -98.21                                   
REMARK 500 16 ARG A 737      101.86     60.64                                   
REMARK 500 16 ASP A 739       87.35    -60.06                                   
REMARK 500 16 ARG A 740      -51.46   -154.83                                   
REMARK 500 16 GLU A 751       39.94   -175.39                                   
REMARK 500 16 GLU A 752       63.25   -157.16                                   
REMARK 500 17 GLU A 714       92.78     61.63                                   
REMARK 500 17 SER A 716       63.22   -118.34                                   
REMARK 500 17 SER A 719       55.24   -163.12                                   
REMARK 500 17 ASN A 730      -70.42     66.92                                   
REMARK 500 17 LYS A 732      -56.53   -179.89                                   
REMARK 500 17 ASP A 739       79.97     60.54                                   
REMARK 500 17 ARG A 740      -65.33   -134.80                                   
REMARK 500 17 GLU A 752       82.43     45.56                                   
REMARK 500 18 LYS A 712       45.96    -94.54                                   
REMARK 500 18 LEU A 713      100.49     60.36                                   
REMARK 500 18 GLU A 714       94.51   -174.59                                   
REMARK 500 18 SER A 716       59.50   -149.67                                   
REMARK 500 18 SER A 719       89.69   -163.17                                   
REMARK 500 18 THR A 731      -82.16    -88.48                                   
REMARK 500 18 LYS A 735     -178.92     60.58                                   
REMARK 500 18 HIS A 736       36.33   -148.65                                   
REMARK 500 18 ASP A 739       85.62    -61.39                                   
REMARK 500 18 ARG A 740      -52.46   -162.99                                   
REMARK 500 18 GLU A 752       82.54     45.79                                   
REMARK 500 19 LYS A 712      -67.86     68.64                                   
REMARK 500 19 GLU A 714       39.76   -159.10                                   
REMARK 500 19 SER A 719       89.70   -163.54                                   
REMARK 500 19 ASN A 730       45.21   -105.64                                   
REMARK 500 19 LYS A 732      -56.05    178.40                                   
REMARK 500 19 LYS A 735       46.01    -94.46                                   
REMARK 500 19 HIS A 736       88.00     61.17                                   
REMARK 500 19 ARG A 737     -177.08     60.04                                   
REMARK 500 19 ARG A 740      -78.25     64.89                                   
REMARK 500 19 GLU A 751       39.85   -175.07                                   
REMARK 500 19 GLU A 752       68.15   -157.09                                   
REMARK 500 20 LYS A 712      -49.55   -134.07                                   
REMARK 500 20 GLU A 714       95.79   -177.89                                   
REMARK 500 20 SER A 716       78.31     57.33                                   
REMARK 500 20 SER A 719       83.69     46.47                                   
REMARK 500 20 THR A 731      108.23     58.70                                   
REMARK 500 20 LYS A 732      -56.98   -178.71                                   
REMARK 500 20 TYR A 734     -177.83    -59.83                                   
REMARK 500 20 ASP A 739       36.23   -173.75                                   
REMARK 500 20 GLU A 751       44.20   -159.36                                   
REMARK 500 20 GLU A 752       39.51   -157.51                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  2KDT A  711   753  UNP    P63239   NEC1_MOUSE     711    753             
SEQADV 2KDT GLY A  709  UNP  P63239              EXPRESSION TAG                 
SEQADV 2KDT SER A  710  UNP  P63239              EXPRESSION TAG                 
SEQRES   1 A   45  GLY SER SER LYS LEU GLU GLY SER GLU ASP SER LEU TYR          
SEQRES   2 A   45  SER ASP TYR VAL ASP VAL PHE TYR ASN THR LYS PRO TYR          
SEQRES   3 A   45  LYS HIS ARG ASP ASP ARG LEU LEU GLN ALA LEU MET ASP          
SEQRES   4 A   45  ILE LEU ASN GLU GLU ASN                                      
HELIX    1   1 TYR A  721  VAL A  727  1                                   7    
HELIX    2   2 ARG A  740  LEU A  749  1                                  10    
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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