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Structure paper

TitleVisualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug Design.
Journal, issue, pagesAcs Omega, Vol. 5, Page 11605-11617, Year 2020
Publish dateJul 31, 2019 (structure data deposition date)
AuthorsKumar, M. / Mandal, K. / Blakeley, M.P. / Wymore, T. / Kent, S.B.H. / Louis, J.M. / Das, A. / Kovalevsky, A.
External linksAcs Omega / PubMed:32478251
MethodsX-ray diffraction / neutron diffraction
Resolution1.31 - 1.85 Å
Structure data

PDB-6kmp:
100K X-ray structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate mimic KVS-1
Method: X-RAY DIFFRACTION / Resolution: 1.31 Å

PDB-6ptp:
Joint X-ray/neutron structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate mimic KVS-1
Method: X-RAY DIFFRACTION / NEUTRON DIFFRACTION / Resolution: 1.85 Å

PDB-6pu8:
Room temperature X-ray structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate of keto-darunavir
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-KVS:
N~2~-[(2R,5S)-5-({(2S,3S)-2-[(N-acetyl-L-threonyl)amino]-3-methylpent-4-enoyl}amino)-2-butyl-4,4-dihydroxynonanoyl]-L-glutaminyl-L-argininamide

ChemComp-HOH:
WATER

ChemComp-DOD:
DEUTERATED WATER

ChemComp-P3V:
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3,3-dihydroxy-1-phenylbutan-2-yl]carbamate

Source
  • human immunodeficiency virus 1
KeywordsVIRAL PROTEIN / HIV-1 protease / tetrahedral intermediate / AIDS / enzyme mechanism / oxyanion / neutron crystallography / hydrogen bonding / hyperconjugation / drug design / HYDROLASE / aspartic protease / homodimer / tetrahedral intermediate inhibitor

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