9HVP
 
 | | Design, activity and 2.8 Angstroms crystal structure of a C2 symmetric inhibitor complexed to HIV-1 protease | | Descriptor: | HIV-1 Protease, benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate | | Authors: | Neidhart, D.J, Erickson, J. | | Deposit date: | 1990-11-06 | | Release date: | 1992-04-15 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design, activity, and 2.8 A crystal structure of a C2 symmetric inhibitor complexed to HIV-1 protease.
Science, 249, 1990
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8VB1
 | | Crystal structure of HIV-1 protease with GS-9770 | | Descriptor: | (2S)-2-{(3M)-4-chloro-3-[1-(difluoromethyl)-1H-1,2,4-triazol-5-yl]phenyl}-2-[(2E,4R)-4-[4-(2-cyclopropyl-2H-1,2,3-triazol-4-yl)phenyl]-2-imino-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]ethyl [1-(difluoromethyl)cyclopropyl]carbamate, HIV-1 protease | | Authors: | Lansdon, E.B. | | Deposit date: | 2023-12-11 | | Release date: | 2024-03-06 | | Last modified: | 2024-04-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Preclinical characterization of a non-peptidomimetic HIV protease inhibitor with improved metabolic stability.
Antimicrob.Agents Chemother., 68, 2024
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8HVP
 | | STRUCTURE AT 2.5-ANGSTROMS RESOLUTION OF CHEMICALLY SYNTHESIZED HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE COMPLEXED WITH A HYDROXYETHYLENE*-BASED INHIBITOR | | Descriptor: | HIV-1 PROTEASE, INHIBITOR VAL-SER-GLN-ASN-LEU-PSI(CH(OH)-CH2)-VAL-ILE-VAL (U-85548E) | | Authors: | Jaskolski, M, Miller, M, Tomasselli, A.G, Sawyer, T.K, Staples, D.G, Heinrikson, R.L, Schneider, J, Kent, S.B.H, Wlodawer, A. | | Deposit date: | 1990-10-26 | | Release date: | 1993-10-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure at 2.5-A resolution of chemically synthesized human immunodeficiency virus type 1 protease complexed with a hydroxyethylene-based inhibitor.
Biochemistry, 30, 1991
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8FUJ
 | | HIV-1 wild type protease with GRL-03419A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group and 3,5-difluorophenylmethyl as the P1 group | | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2023-01-17 | | Release date: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation.
Eur.J.Med.Chem., 255, 2023
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8FUI
 | | HIV-1 wild type protease with GRL-02519A, with N-(2,5-dimethylphenyl)-4-(pyridin-3-yl)pyrimidin-2-amine as P2-P3 group | | Descriptor: | ACETATE ION, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Wang, Y.-F, Wong-Sam, A.E, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2023-01-17 | | Release date: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Exploration of imatinib and nilotinib-derived templates as the P2-Ligand for HIV-1 protease inhibitors: Design, synthesis, protein X-ray structural studies, and biological evaluation.
Eur.J.Med.Chem., 255, 2023
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8F0F
 | | HIV-1 wild type protease with GRL-110-19A, a chloroacetamide derivative based on Darunavir as P2' group | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[4-(2-chloroacetamido)benzene-1-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2022-11-02 | | Release date: | 2023-02-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Evaluation of darunavir-derived HIV-1 protease inhibitors incorporating P2' amide-derivatives: Synthesis, biological evaluation and structural studies.
Bioorg.Med.Chem.Lett., 83, 2023
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8ESY
 | | D30N mutant HIV protease in complex with benzoxaborolone analog of darunavir | | Descriptor: | CHLORIDE ION, GLYCEROL, Protease, ... | | Authors: | Windsor, I.W, Graham, B.J, Raines, R.T. | | Deposit date: | 2022-10-15 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Inhibition of HIV-1 Protease by a Boronic Acid with High Oxidative Stability.
Acs Med.Chem.Lett., 14, 2023
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8ESX
 | | HIV protease in complex with benzoxaborolone analog of darunavir | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Windsor, I.W, Graham, B.J, Raines, R.T. | | Deposit date: | 2022-10-15 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Inhibition of HIV-1 Protease by a Boronic Acid with High Oxidative Stability.
Acs Med.Chem.Lett., 14, 2023
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8DCI
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8DCH
 | | Crystal Structure of a highly resistant HIV-1 protease Clinical isolate PR10x with GRL-0519 (tris-tetrahydrofuran as P2 ligand) | | Descriptor: | (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Wong-Sam, A.E, Wang, Y.-F, Weber, I.T. | | Deposit date: | 2022-06-16 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | HIV-1 protease with 10 lopinavir and darunavir resistance mutations exhibits altered inhibition, structural rearrangements and extreme dynamics.
J.Mol.Graph.Model., 117, 2022
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8CI7
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7YF6
 | | Crystal structure of HIV-1 protease in complex with macrocyclic peptide | | Descriptor: | MAGNESIUM ION, Macrocyclic Peptide, Protease | | Authors: | Kusumoto, Y, Sato, S, Yamada, T, Kozono, I, Nakata, Z, Asada, N, Mitsuki, S, Wakasa-Morimoto, C, Tohru, M, Watanabe, A, Hayashi, K, Mikamiyama, H. | | Deposit date: | 2022-07-07 | | Release date: | 2022-11-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Highly Potent and Oral Macrocyclic Peptides as a HIV-1 Protease Inhibitor: mRNA Display-Derived Hit-to-Lead Optimization.
Acs Med.Chem.Lett., 13, 2022
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7WCQ
 | | Crystal structure of HIV-1 protease in complex with lactam derivative 1 | | Descriptor: | (3R,4R)-3-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylphenyl)-4-oxidanyl-pyrrolidin-2-one, Protease | | Authors: | Kojima, E, Iimuro, A, Nakajima, M, Kinuta, H, Asada, N, Sako, Y, Nakata, Z, Uemura, K, Arita, S, Miki, S, Wakasa-Morimoto, C, Tachibana, Y, Fumoto, M. | | Deposit date: | 2021-12-20 | | Release date: | 2022-11-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.011 Å) | | Cite: | Pocket-to-Lead: Structure-Based De Novo Design of Novel Non-peptidic HIV-1 Protease Inhibitors Using the Ligand Binding Pocket as a Template.
J.Med.Chem., 65, 2022
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7WBS
 | | Crystal structure of HIV-1 protease in complex with lactam derivative 2 | | Descriptor: | (3~{R},4~{R})-1-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)-3-[4-methylsulfonyl-2-[(2~{S})-1-oxidanylpropan-2-yl]oxy-phenyl]-4-oxidanyl-pyrrolidin-2-one, GLYCEROL, Protease | | Authors: | Kojima, E, Iimuro, A, Nakajima, M, Kinuta, H, Asada, N, Sako, Y, Nakata, Z, Uemura, K, Arita, S, Miki, S, Wakabayashi-Morimoto, C, Tachibana, Y, Fumoto, M. | | Deposit date: | 2021-12-17 | | Release date: | 2022-11-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Pocket-to-Lead: Structure-Based De Novo Design of Novel Non-peptidic HIV-1 Protease Inhibitors Using the Ligand Binding Pocket as a Template.
J.Med.Chem., 65, 2022
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7UPJ
 | | HIV-1 PROTEASE/U101935 COMPLEX | | Descriptor: | HIV-1 PROTEASE, N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-2-OXO-2H-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYLBENZENSULFONAMIDE | | Authors: | Watenpaugh, K.D, Janakiraman, M.N. | | Deposit date: | 1996-12-05 | | Release date: | 1997-04-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based design of nonpeptidic HIV protease inhibitors: the sulfonamide-substituted cyclooctylpyramones.
J.Med.Chem., 40, 1997
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7TO6
 | | HIV-1 wild type protease with GRL-01717A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 2] | | Descriptor: | (1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2022-01-23 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Design, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands.
Chemmedchem, 17, 2022
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7TO5
 | | HIV-1 wild type protease with GRL-05816A, with C-4 substituted cyclohexane-fused bis-tetrahydrofuran (Chf-THF) derivatives as P2-ligand [diastereomer 1] | | Descriptor: | (1R,3aS,4S,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | | Deposit date: | 2022-01-23 | | Release date: | 2022-03-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Design, Synthesis and X-Ray Structural Studies of Potent HIV-1 Protease Inhibitors Containing C-4 Substituted Tricyclic Hexahydro-Furofuran Derivatives as P2 Ligands.
Chemmedchem, 17, 2022
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7SJX
 | | Cryo-EM Structure of the PR-RT components of the HIV-1 Pol Polyprotein | | Descriptor: | Gag-Pol polyprotein | | Authors: | Lyumkis, D, Passos, D, Arnold, E, Harrison, J.J.E.K, Ruiz, F.X. | | Deposit date: | 2021-10-19 | | Release date: | 2022-07-27 | | Last modified: | 2023-08-16 | | Method: | ELECTRON MICROSCOPY (8.2 Å) | | Cite: | Cryo-EM structure of the HIV-1 Pol polyprotein provides insights into virion maturation.
Sci Adv, 8, 2022
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7SEP
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7N6X
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7N6V
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7N6T
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7MYY
 | | Crystal Structure of HIV-1 PRS17 with GRL-142 | | Descriptor: | (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-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Agniswamy, J, Weber, I.T. | | Deposit date: | 2021-05-22 | | Release date: | 2021-07-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Novel HIV PR inhibitors with C4-substituted bis-THF and bis-fluoro-benzyl target the two active site mutations of highly drug resistant mutant PR S17 .
Biochem.Biophys.Res.Commun., 566, 2021
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7MYP
 | | Crystal Structure of HIV-1 PRS17 with GRL-44-10A | | Descriptor: | (3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ... | | Authors: | Agniswamy, J, Weber, I.T. | | Deposit date: | 2021-05-21 | | Release date: | 2021-07-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Novel HIV PR inhibitors with C4-substituted bis-THF and bis-fluoro-benzyl target the two active site mutations of highly drug resistant mutant PR S17 .
Biochem.Biophys.Res.Commun., 566, 2021
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7MAS
 | | Drug Resistant HIV-1 Protease (L10F, M46I, I50V, F53L, L63P, G73S) in Complex with DRV | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | | Authors: | Lockbaum, G.J, Schiffer, C.A. | | Deposit date: | 2021-03-31 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Drug Resistant HIV-1 Protease (L10F, M46I, I50V, F53L, L63P, G73S) in Complex with DRV
To Be Published
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