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Structure paper

TitleStructural Analysis of Asunaprevir Resistance in HCV NS3/4A Protease.
Journal, issue, pagesAcs Chem. Biol., Vol. 9, Page 2485-2490, Year 2014
Publish dateSep 13, 2014 (structure data deposition date)
AuthorsSoumana, D.I. / Ali, A. / Schiffer, C.A.
External linksAcs Chem. Biol. / PubMed:25243902
MethodsX-ray diffraction
Resolution1.7 - 2.703 Å
Structure data

PDB-4wf8:
Crystal structure of NS3/4A protease in complex with Asunaprevir
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-4wh6:
Crystal structure of HCV NS3/4A protease variant R155K in complex with Asunaprevir
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

PDB-4wh8:
Crystal Structure of HCV NS3/4A protease in complex with an Asunaprevir P1-P3 macrocyclic analog.
Method: X-RAY DIFFRACTION / Resolution: 2.703 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-CL:
Unknown entry

ChemComp-2R9:
N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide

ChemComp-HOH:
WATER

ChemComp-SO4:
SULFATE ION

ChemComp-3M7:
tert-butyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-14a-[(cyclopropanesulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate

Source
  • hepatitis c virus
  • hepatitis c virus subtype 1a
KeywordsHYDROLASE/HYDROLASE INHIBITOR / HCV protease inhibitor complex / Resistance / HYDROLASE-HYDROLASE INHIBITOR complex / HCV Drug resistant / protease-inhibitor complex / Asunaprevir / HCV Drug resistance / macrocycle

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