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TitleHalogen Bond Interactions of Novel HIV-1 Protease Inhibitors (PI) (GRL-001-15 and GRL-003-15) with the Flap of Protease Are Critical for Their Potent Activity against Wild-Type HIV-1 and Multi-PI-Resistant Variants.
Journal, issue, pagesAntimicrob. Agents Chemother., Vol. 63, Year 2019
Publish dateSep 2, 2018 (structure data deposition date)
AuthorsHattori, S.I. / Hayashi, H. / Bulut, H. / Rao, K.V. / Nyalapatla, P.R. / Hasegawa, K. / Aoki, M. / Ghosh, A.K. / Mitsuya, H.
External linksAntimicrob. Agents Chemother. / PubMed:30962341
MethodsX-ray diffraction
Resolution1.48 - 1.52 Å
Structure data

PDB-6mcr:
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-001
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-6mcs:
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-003
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-JDY:
(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate

ChemComp-HOH:
WATER

ChemComp-JDV:
(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate

Source
  • human immunodeficiency virus 1
KeywordsVIRAL PROTEIN / HIV-1 / Inhibitor

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