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Structure paper

TitleHIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 8062-8079, Year 2019
Publish dateMay 14, 2019 (structure data deposition date)
AuthorsRusere, L.N. / Lockbaum, G.J. / Lee, S.K. / Henes, M. / Kosovrasti, K. / Spielvogel, E. / Nalivaika, E.A. / Swanstrom, R. / Yilmaz, N.K. / Schiffer, C.A. / Ali, A.
External linksJ. Med. Chem. / PubMed:31386368
MethodsX-ray diffraction
Resolution1.861 - 2.035 Å
Structure data

PDB-6oxo:
HIV-1 Protease NL4-3 WT in Complex with LR2-91
Method: X-RAY DIFFRACTION / Resolution: 2.003 Å

PDB-6oxp:
HIV-1 Protease NL4-3 WT in Complex with UMass3
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

PDB-6oxq:
HIV-1 Protease NL4-3 WT in Complex with UMass8
Method: X-RAY DIFFRACTION / Resolution: 1.89 Å

PDB-6oxr:
HIV-1 Protease NL4-3 WT in Complex with LR-82
Method: X-RAY DIFFRACTION / Resolution: 2.035 Å

PDB-6oxs:
HIV-1 Protease NL4-3 WT in Complex with LR-76
Method: X-RAY DIFFRACTION / Resolution: 1.989 Å

PDB-6oxt:
HIV-1 Protease NL4-3 WT in Complex with LR-84
Method: X-RAY DIFFRACTION / Resolution: 1.861 Å

PDB-6oxu:
HIV-1 Protease NL4-3 WT in Complex with LR-99
Method: X-RAY DIFFRACTION / Resolution: 1.861 Å

PDB-6oxv:
HIV-1 Protease NL4-3 WT in Complex with LR-85
Method: X-RAY DIFFRACTION / Resolution: 1.991 Å

PDB-6oxw:
HIV-1 Protease NL4-3 WT in Complex with LR-100
Method: X-RAY DIFFRACTION / Resolution: 1.982 Å

PDB-6oxx:
HIV-1 Protease NL4-3 WT in Complex with LR2-18
Method: X-RAY DIFFRACTION / Resolution: 1.962 Å

PDB-6oxy:
HIV-1 Protease NL4-3 WT in Complex with LR2-19
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

PDB-6oxz:
HIV-1 Protease NL4-3 WT in Complex with LR2-20
Method: X-RAY DIFFRACTION / Resolution: 1.961 Å

PDB-6oy0:
HIV-1 Protease NL4-3 WT in Complex with LR2-21
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-6oy1:
HIV-1 Protease NL4-3 WT in Complex with LR2-26
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-6oy2:
HIV-1 Protease NL4-3 WT in Complex with LR2-25
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

Chemicals

ChemComp-SO4:
SULFATE ION

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

ChemComp-HOH:
WATER

ChemComp-K2A:
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)propyl]carbamate

ChemComp-F53:
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-3-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-hydroxypropyl}carbamate

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

ChemComp-NJ4:
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate

ChemComp-NEJ:
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate

ChemComp-NE7:
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate

ChemComp-NF4:
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate

ChemComp-NFJ:
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate

ChemComp-NF7:
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate

ChemComp-NG4:
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate

ChemComp-NJG:
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

ChemComp-NJ7:
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

ChemComp-NJ1:
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate

ChemComp-NJJ:
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate

Source
  • human immunodeficiency virus 1
Keywordshydrolase/hydrolase inhibitor / HIV / NL4-3 PROTEASE / DRUG RESISTANCE / PROTEASE INHIBITOR / HYDROLASE INHIBITOR COMPLEX / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR complex

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