PDB entry 4nwl

View 4nwl on RCSB PDB site
Description: Crystal structure of hepatis c virus protease (ns3) complexed with bms-650032 aka n-(tert-butoxycarbonyl)-3-me thyl-l-valyl-(4r)-4-((7-chloro-4-methoxy-1-isoquinolinyl)o xy)-n-((1r,2s)-1-((cyclopropylsulfonyl)carbamoyl)-2-vinylc yclopropyl)-l-prolinamide
Class: hydrolase/hydrolase inhibitor
Keywords: HYDROLASE/HYDROLASE INHIBITOR, SERINE PROTEASE, HYDROLASE-HYDROLASE INHIBITOR complex
Deposited on 2013-12-06, released 2014-03-26
The last revision prior to the SCOPe 2.08 freeze date was dated 2017-08-09, with a file datestamp of 2017-08-04.
Experiment type: XRAY
Resolution: 2.2 Å
R-factor: N/A
AEROSPACI score: 0.26 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: HCV NS3 1a Protease
    Species: Hepatitis C virus [TaxId:31646]
    Database cross-references and differences (RAF-indexed):
    • Uniprot A8DG50 (4-14)
      • expression tag (3)
      • see remark 999 (5)
      • see remark 999 (12-13)
      • linker (15-18)
    • Uniprot A8DG50 (19-196)
      • engineered mutation (27-28)
      • engineered mutation (31-32)
      • engineered mutation (35)
      • engineered mutation (54)
      • engineered mutation (61)
      • engineered mutation (66)
      • engineered mutation (86)
      • engineered mutation (100)
    Domains in SCOPe 2.08: d4nwla1, d4nwla2
  • Chain 'B':
    Compound: HCV NS3 1a Protease
    Species: Hepatitis C virus [TaxId:31646]
    Database cross-references and differences (RAF-indexed):
    • Uniprot A8DG50 (4-14)
      • expression tag (3)
      • see remark 999 (5)
      • see remark 999 (12-13)
      • linker (15-18)
    • Uniprot A8DG50 (19-196)
      • engineered mutation (27-28)
      • engineered mutation (31-32)
      • engineered mutation (35)
      • engineered mutation (54)
      • engineered mutation (61)
      • engineered mutation (66)
      • engineered mutation (86)
      • engineered mutation (100)
    Domains in SCOPe 2.08: d4nwlb1, d4nwlb2
  • Heterogens: 2R9, ZN, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download) 
    >4nwlA (A:)
mkkkgsvvivgrinlsgdtayaqqtrgeegcqetsqtgrdknqvegevqivstatqtfla
tsingvlwtvyhgagtrtiaspkgpvtqmytnvdkdlvgwqapqgsrsltpctcgssdly
lvtrhadvipvrrrgdsrgsllsprpisylkgssggpllcpaghavgifraavctrgvak
avdfipveslettmrspairapstslrphssttttttei

    Sequence, based on observed residues (ATOM records): (download) 
    >4nwlA (A:)
kgsvvivgrinlsgdtayaqqtrgeegcqetsqtgrdknqvegevqivstatqtflatsi
ngvlwtvyhgagtrtiaspkgpvtqmytnvdkdlvgwqapqgsrsltpctcgssdlylvt
rhadvipvrrrgdsrgsllsprpisylkgssggpllcpaghavgifraavctrgvakavd
fipveslettmrsp

  • Chain 'B':
    Sequence, based on SEQRES records: (download) 
    >4nwlB (B:)
mkkkgsvvivgrinlsgdtayaqqtrgeegcqetsqtgrdknqvegevqivstatqtfla
tsingvlwtvyhgagtrtiaspkgpvtqmytnvdkdlvgwqapqgsrsltpctcgssdly
lvtrhadvipvrrrgdsrgsllsprpisylkgssggpllcpaghavgifraavctrgvak
avdfipveslettmrspairapstslrphssttttttei

    Sequence, based on observed residues (ATOM records): (download) 
    >4nwlB (B:)
kgsvvivgrinlsgdtayaqqtrgeegcqetsqtgrdknqvegevqivstatqtflatsi
ngvlwtvyhgagtrtiaspkgpvtqmytnvdkdlvgwqapqgsrsltpctcgssdlylvt
rhadvipvrrrgdsrgsllsprpisylkgssggpllcpaghavgifraavctrgvakavd
fipveslettmrsp