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Database: PDB
Entry: 2KE3
LinkDB: 2KE3
Original site: 2KE3 
HEADER    HYDROLASE                               22-JAN-09   2KE3              
TITLE     PC1/3 DCSG SORTING DOMAIN IN CHAPS                                    
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: NEUROENDOCRINE CONVERTASE 1;                               
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 711-753;                                      
COMPND   5 SYNONYM: NEC 1, PC1, PROHORMONE CONVERTASE 1, PROPROTEIN             
COMPND   6 CONVERTASE 1, PC3, FURIN HOMOLOG, PROPEPTIDE-PROCESSING              
COMPND   7 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_TYPE: PLASMID;                              
SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PGEX 2T                                   
KEYWDS    SECRETORY GRANULES, PROHORMONE CONVERTASE, CALCIUM,                   
KEYWDS   2 CLEAVAGE ON PAIR OF BASIC RESIDUES, CYTOPLASMIC VESICLE,             
KEYWDS   3 GLYCOPROTEIN, HYDROLASE, PROTEASE, SERINE PROTEASE, ZYMOGEN          
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   19-MAY-09 2KE3    1       JRNL                                     
REVDAT   1   14-APR-09 2KE3    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, READ            
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: THIS ENSEMBLE STRUCTURE HAS BEEN          
REMARK   3  SUPERIMPOSED ON THE FUNCTIONALLY RELEVANT DENSE CORE SECRETORY      
REMARK   3  GRANULE SORTING DOMAIN.                                             
REMARK   4                                                                      
REMARK   4 2KE3 COMPLIES WITH FORMAT V. 3.20, 01-DEC-08                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 09-FEB-09.                  
REMARK 100 THE RCSB ID CODE IS RCSB101006.                                      
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                : 1MM [U-100% 15N] PC1/3 DCSG-       
REMARK 210                                   SORTING DOMAIN-1, 1MM [U-100%      
REMARK 210                                   13C; U-100% 15N] PC1/3 DCSG-       
REMARK 210                                   SORTING DOMAIN-2, 90% H2O/10%      
REMARK 210                                   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; 600 MHZ; 800 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 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 LYS A 712      -46.68   -133.33                                   
REMARK 500  1 ASP A 718      166.97     60.45                                   
REMARK 500  1 LEU A 720       37.13   -141.02                                   
REMARK 500  1 TYR A 721      -41.85   -161.76                                   
REMARK 500  1 THR A 731       33.03   -166.29                                   
REMARK 500  1 TYR A 734       36.74   -174.33                                   
REMARK 500  1 GLU A 752       83.98   -176.93                                   
REMARK 500  2 LYS A 712       31.92   -150.98                                   
REMARK 500  2 SER A 719       81.95     60.56                                   
REMARK 500  2 LEU A 720      -67.07   -176.61                                   
REMARK 500  2 TYR A 729       45.56    -95.44                                   
REMARK 500  2 ASN A 730       36.95   -175.55                                   
REMARK 500  2 ARG A 737      -65.72   -150.73                                   
REMARK 500  2 GLU A 752       92.56     60.82                                   
REMARK 500  3 LEU A 713      177.39     60.69                                   
REMARK 500  3 GLU A 714      -64.73   -132.86                                   
REMARK 500  3 SER A 716      -71.14     67.65                                   
REMARK 500  3 ASP A 718      146.80   -171.67                                   
REMARK 500  3 SER A 719       34.41   -166.30                                   
REMARK 500  3 TYR A 721       71.50   -106.96                                   
REMARK 500  3 ASN A 730      104.36     59.70                                   
REMARK 500  3 THR A 731      -67.68   -107.14                                   
REMARK 500  3 HIS A 736      121.98   -176.54                                   
REMARK 500  3 ASN A 750       41.26    -94.92                                   
REMARK 500  4 LYS A 712       32.04   -144.55                                   
REMARK 500  4 GLU A 714       31.20   -143.52                                   
REMARK 500  4 SER A 719       36.94   -174.94                                   
REMARK 500  4 LYS A 732       87.42     60.62                                   
REMARK 500  5 LEU A 720      -75.62   -107.06                                   
REMARK 500  5 TYR A 729       34.61    -97.87                                   
REMARK 500  5 ASN A 730     -176.34   -177.35                                   
REMARK 500  5 TYR A 734      -68.21     69.22                                   
REMARK 500  5 LYS A 735      160.94     59.56                                   
REMARK 500  5 HIS A 736     -169.44     59.73                                   
REMARK 500  6 GLU A 714      110.50     60.58                                   
REMARK 500  6 SER A 719       36.40   -151.70                                   
REMARK 500  6 LEU A 720      -60.68    -93.91                                   
REMARK 500  6 PRO A 733     -175.18    -52.16                                   
REMARK 500  6 TYR A 734      -69.57     68.62                                   
REMARK 500  6 LYS A 735      121.61     62.65                                   
REMARK 500  6 GLU A 751       86.91     51.96                                   
REMARK 500  6 GLU A 752       39.95   -175.73                                   
REMARK 500  7 GLU A 714      100.09     60.63                                   
REMARK 500  7 SER A 719       83.10     60.13                                   
REMARK 500  7 LEU A 720      -47.60   -137.73                                   
REMARK 500  7 TYR A 721      -42.88   -143.50                                   
REMARK 500  7 LYS A 735       36.33    -98.10                                   
REMARK 500  7 ARG A 737       93.44     60.70                                   
REMARK 500  7 GLU A 752       83.59   -176.86                                   
REMARK 500  8 ASP A 718       31.56    -98.97                                   
REMARK 500  8 LYS A 732      145.11     63.14                                   
REMARK 500  8 LYS A 735       37.50   -176.69                                   
REMARK 500  8 HIS A 736       82.59   -176.94                                   
REMARK 500  8 GLU A 752       39.48   -172.98                                   
REMARK 500  9 LYS A 712      135.83   -171.28                                   
REMARK 500  9 GLU A 717      154.90     61.40                                   
REMARK 500  9 ASP A 718     -179.81    -66.39                                   
REMARK 500  9 SER A 719      112.75     61.09                                   
REMARK 500  9 TYR A 729       45.75    -95.76                                   
REMARK 500  9 ASN A 730      107.33   -175.66                                   
REMARK 500  9 TYR A 734      -78.93     64.30                                   
REMARK 500  9 HIS A 736     -174.92    -63.06                                   
REMARK 500  9 ARG A 737       47.48    -93.42                                   
REMARK 500  9 GLU A 751       92.83     61.09                                   
REMARK 500  9 GLU A 752       76.77     61.56                                   
REMARK 500 10 GLU A 717     -177.36     60.51                                   
REMARK 500 10 TYR A 721       31.27   -146.48                                   
REMARK 500 10 TYR A 729       48.70    -92.98                                   
REMARK 500 10 ASN A 730      -41.77   -175.88                                   
REMARK 500 10 PRO A 733     -168.82    -71.26                                   
REMARK 500 10 TYR A 734       31.70   -149.51                                   
REMARK 500 10 HIS A 736      114.01     62.55                                   
REMARK 500 10 ARG A 737       37.29    -97.98                                   
REMARK 500 10 ASN A 750       32.04    -96.63                                   
REMARK 500 10 GLU A 752       79.68   -176.69                                   
REMARK 500 11 SER A 719       37.72   -176.71                                   
REMARK 500 11 TYR A 729       30.23    -98.77                                   
REMARK 500 11 ASN A 730     -175.24    -62.16                                   
REMARK 500 11 LYS A 732      109.88    -58.44                                   
REMARK 500 11 TYR A 734       98.84    -59.30                                   
REMARK 500 11 GLU A 751       91.32     60.36                                   
REMARK 500 11 GLU A 752       39.83   -177.01                                   
REMARK 500 12 LYS A 712       80.12   -152.61                                   
REMARK 500 12 SER A 719       85.00    -68.86                                   
REMARK 500 12 TYR A 721       88.83   -154.37                                   
REMARK 500 12 THR A 731      109.59     60.77                                   
REMARK 500 12 TYR A 734      -43.32   -167.89                                   
REMARK 500 12 HIS A 736      -47.22   -130.32                                   
REMARK 500 13 SER A 716      -79.61     62.93                                   
REMARK 500 13 GLU A 717       91.71    -68.70                                   
REMARK 500 13 SER A 719      109.21     59.31                                   
REMARK 500 13 LEU A 720      -73.71    -73.81                                   
REMARK 500 13 ASN A 730     -169.01     60.32                                   
REMARK 500 13 THR A 731      114.87     61.71                                   
REMARK 500 13 LYS A 732       75.18     60.98                                   
REMARK 500 13 PRO A 733     -168.04    -70.75                                   
REMARK 500 13 ARG A 737       80.83   -154.13                                   
REMARK 500 13 GLU A 752       89.22     60.62                                   
REMARK 500 14 SER A 716      166.03     60.35                                   
REMARK 500 14 LEU A 720       43.19    -96.82                                   
REMARK 500 14 TYR A 721       27.88     49.76                                   
REMARK 500 14 TYR A 729       31.24    -98.36                                   
REMARK 500 14 ASN A 730       66.50    -69.91                                   
REMARK 500 14 THR A 731      116.31   -170.14                                   
REMARK 500 14 LYS A 732       89.19   -157.38                                   
REMARK 500 14 TYR A 734       68.88     60.21                                   
REMARK 500 14 LYS A 735      -43.79   -163.51                                   
REMARK 500 14 HIS A 736      -76.37     65.78                                   
REMARK 500 14 GLU A 752       82.06     60.74                                   
REMARK 500 15 GLU A 714      159.06     61.17                                   
REMARK 500 15 SER A 716      162.98     60.68                                   
REMARK 500 15 ASN A 730      112.65   -176.18                                   
REMARK 500 15 PRO A 733      176.97    -52.22                                   
REMARK 500 15 TYR A 734      -66.14   -152.26                                   
REMARK 500 15 ARG A 737      -66.98   -131.03                                   
REMARK 500 15 GLU A 752       90.75     60.44                                   
REMARK 500 16 LYS A 712       93.73     60.52                                   
REMARK 500 16 SER A 719       34.67   -150.76                                   
REMARK 500 16 ASN A 730     -169.78     60.04                                   
REMARK 500 16 TYR A 734      -77.72     65.25                                   
REMARK 500 16 LYS A 735       31.72   -148.83                                   
REMARK 500 16 HIS A 736       91.97     60.17                                   
REMARK 500 16 ARG A 737       36.12    -99.69                                   
REMARK 500 16 GLU A 752       81.72     60.52                                   
REMARK 500 17 SER A 716      105.14    -59.99                                   
REMARK 500 17 ASP A 718       86.39     61.21                                   
REMARK 500 17 SER A 719      157.93     60.67                                   
REMARK 500 17 LEU A 720      -65.58   -133.02                                   
REMARK 500 18 GLU A 714      -67.87     68.60                                   
REMARK 500 18 GLU A 717       35.08   -149.41                                   
REMARK 500 18 ASP A 718      150.79     62.03                                   
REMARK 500 18 LEU A 720      -43.75   -167.22                                   
REMARK 500 18 TYR A 721       43.71   -155.37                                   
REMARK 500 18 ASN A 730      118.57   -176.06                                   
REMARK 500 18 THR A 731      -70.82   -162.49                                   
REMARK 500 18 LYS A 732      109.64    -58.83                                   
REMARK 500 18 GLU A 752       80.85   -177.32                                   
REMARK 500 19 SER A 716      109.01   -176.42                                   
REMARK 500 19 GLU A 717     -174.74    -60.32                                   
REMARK 500 19 LEU A 720      -67.66    -92.76                                   
REMARK 500 19 LYS A 732       68.52   -166.49                                   
REMARK 500 19 PRO A 733       85.71    -56.04                                   
REMARK 500 19 HIS A 736       86.70     60.48                                   
REMARK 500 19 ARG A 737      101.94   -174.74                                   
REMARK 500 19 GLU A 751       88.47   -160.25                                   
REMARK 500 20 SER A 719       87.62     60.94                                   
REMARK 500 20 LEU A 720       31.12    -99.26                                   
REMARK 500 20 TYR A 729       46.86    -93.79                                   
REMARK 500 20 ASN A 730       95.33   -176.87                                   
REMARK 500 20 LYS A 732       79.42   -161.16                                   
REMARK 500 20 PRO A 733       63.39    -69.66                                   
REMARK 500 20 LYS A 735       84.63     60.49                                   
REMARK 500 20 GLU A 752       79.74     60.64                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
DBREF  2KE3 A  711   753  UNP    P63239   NEC1_MOUSE     711    753             
SEQRES   1 A   43  SER LYS LEU GLU GLY SER GLU ASP SER LEU TYR SER ASP          
SEQRES   2 A   43  TYR VAL ASP VAL PHE TYR ASN THR LYS PRO TYR LYS HIS          
SEQRES   3 A   43  ARG ASP ASP ARG LEU LEU GLN ALA LEU MET ASP ILE LEU          
SEQRES   4 A   43  ASN GLU GLU ASN                                              
HELIX    1   1 TYR A  721  ASN A  730  1                                  10    
HELIX    2   2 ARG A  737  GLU A  752  1                                  16    
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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