4DQC
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![BU of 4dqc by Molmil](/molmil-images/mine/4dqc) | Crystal Structure of (G16C/L38C) HIV-1 Protease in Complex with DRV | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Aspartyl protease, GLYCEROL, ... | 著者 | Schiffer, C.A, Mittal, S. | 登録日 | 2012-02-15 | 公開日 | 2012-03-07 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease. J.Am.Chem.Soc., 134, 2012
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1HBV
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![BU of 1hbv by Molmil](/molmil-images/mine/1hbv) | |
1HHP
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1HEG
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![BU of 1heg by Molmil](/molmil-images/mine/1heg) | The crystal structures at 2.2 angstroms resolution of hydroxyethylene-based inhibitors bound to human immunodeficiency virus type 1 protease show that the inhibitors are present in two distinct orientations | 分子名称: | HIV-1 PROTEASE, methyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate | 著者 | Murthy, K, Winborne, E.L, Minnich, M.D, Culp, J.S, Debouck, C. | 登録日 | 1992-09-21 | 公開日 | 1994-05-31 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | The crystal structures at 2.2-A resolution of hydroxyethylene-based inhibitors bound to human immunodeficiency virus type 1 protease show that the inhibitors are present in two distinct orientations. J.Biol.Chem., 267, 1992
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8FUI
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![BU of 8fui by Molmil](/molmil-images/mine/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 | 分子名称: | ACETATE ION, CHLORIDE ION, FORMIC ACID, ... | 著者 | Wang, Y.-F, Wong-Sam, A.E, Ghosh, A.K, Weber, I.T. | 登録日 | 2023-01-17 | 公開日 | 2023-05-24 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | 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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8FUJ
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![BU of 8fuj by Molmil](/molmil-images/mine/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 | 分子名称: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | 著者 | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | 登録日 | 2023-01-17 | 公開日 | 2023-05-24 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | 主引用文献 | 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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5T2E
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5T2Z
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![BU of 5t2z by Molmil](/molmil-images/mine/5t2z) | Crystal Structure of Multi-drug Resistant HIV-1 Protease PR-S17 in Complex with Darunavir | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Protease | 著者 | Agniswamy, J, Weber, I.T. | 登録日 | 2016-08-24 | 公開日 | 2017-01-11 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Structural Studies of a Rationally Selected Multi-Drug Resistant HIV-1 Protease Reveal Synergistic Effect of Distal Mutations on Flap Dynamics. PLoS ONE, 11, 2016
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5T84
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![BU of 5t84 by Molmil](/molmil-images/mine/5t84) | HIV-1 protease, unbound subtype B L63P construct | 分子名称: | Protease | 著者 | Liu, Z, Norell, J, Mahon, B, Poole, K, McKenna, R, Fanucci, G. | 登録日 | 2016-09-06 | 公開日 | 2017-09-20 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Single mutation, L63P, capable of shutting down the flaps of HIV-1 protease To Be Published
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5T8H
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7BGU
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![BU of 7bgu by Molmil](/molmil-images/mine/7bgu) | Mason-Pfizer Monkey Virus Protease mutant C7A/D26N/C106A in complex with peptidomimetic inhibitor | 分子名称: | Gag-Pro-Pol polyprotein, PENTAETHYLENE GLYCOL, peptidomimetic inhibitor | 著者 | Wosicki, S, Gilski, M, Kazmierczyk, M, Jaskolski, M, Zabranska, H, Pichova, I. | 登録日 | 2021-01-08 | 公開日 | 2021-12-15 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.433 Å) | 主引用文献 | Crystal structures of inhibitor complexes of M-PMV protease with visible flap loops. Protein Sci., 30, 2021
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7DPQ
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![BU of 7dpq by Molmil](/molmil-images/mine/7dpq) | HIV-1 Protease D30N mutant | 分子名称: | Protease | 著者 | Bihani, S.C, Hosur, M.V. | 登録日 | 2020-12-21 | 公開日 | 2021-11-03 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Molecular basis for reduced cleavage activity and drug resistance in D30N HIV-1 protease. J.Biomol.Struct.Dyn., 2021
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7DOZ
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![BU of 7doz by Molmil](/molmil-images/mine/7doz) | HIV-1 Protease D30N mutant in complex with Nelfinavir | 分子名称: | 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE, Protease | 著者 | Bihani, S.C, Hosur, M.V. | 登録日 | 2020-12-17 | 公開日 | 2021-10-27 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | 主引用文献 | Molecular basis for reduced cleavage activity and drug resistance in D30N HIV-1 protease. J.Biomol.Struct.Dyn., 2021
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7BGT
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![BU of 7bgt by Molmil](/molmil-images/mine/7bgt) | Mason-Pfizer Monkey Virus Protease mutant C7A/D26N/C106A in complex with peptidomimetic inhibitor | 分子名称: | ACETATE ION, Gag-Pro-Pol polyprotein, PENTAETHYLENE GLYCOL, ... | 著者 | Wosicki, S, Gilski, M, Jaskolski, M, Zabranska, H, Pichova, I. | 登録日 | 2021-01-08 | 公開日 | 2021-12-15 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | Crystal structures of inhibitor complexes of M-PMV protease with visible flap loops. Protein Sci., 30, 2021
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7DT9
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![BU of 7dt9 by Molmil](/molmil-images/mine/7dt9) | D30N HIV Protease in complex with Saquinavir | 分子名称: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Protease | 著者 | Bihani, S.C, Hosur, M.V. | 登録日 | 2021-01-04 | 公開日 | 2022-01-12 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | 主引用文献 | D30N HIV Protease in complex with Saquinavir To Be Published
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6IXD
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![BU of 6ixd by Molmil](/molmil-images/mine/6ixd) | X-ray crystal structure of bPI-11 hiv-1 protease complex | 分子名称: | (4R)-3-[(2S,3S)-3-[2-[4-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, CHLORIDE ION, GLYCEROL, ... | 著者 | Adachi, M, Hidaka, K. | 登録日 | 2018-12-10 | 公開日 | 2019-05-22 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1 Å) | 主引用文献 | Acquired Removability of Aspartic Protease Inhibitors by Direct Biotinylation. Bioconjug.Chem., 30, 2019
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6KMP
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![BU of 6kmp by Molmil](/molmil-images/mine/6kmp) | 100K X-ray structure of HIV-1 protease triple mutant (V32I,I47V,V82I) with tetrahedral intermediate mimic KVS-1 | 分子名称: | 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, Protease | 著者 | Das, A, Kovalevsky, A. | 登録日 | 2019-07-31 | 公開日 | 2020-07-29 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | 主引用文献 | Visualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug Design. Acs Omega, 5, 2020
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6U7O
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![BU of 6u7o by Molmil](/molmil-images/mine/6u7o) | HIV-1 wild type protease with GRL-00819A, with phenyl-boronic-acid as P2'-ligand and with a 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand | 分子名称: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | 著者 | Wang, Y.-F, Kneller, D.W, Weber, I.T. | 登録日 | 2019-09-03 | 公開日 | 2019-10-09 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | Potent HIV-1 Protease Inhibitors Containing Carboxylic and Boronic Acids: Effect on Enzyme Inhibition and Antiviral Activity and Protein-Ligand X-ray Structural Studies. Chemmedchem, 14, 2019
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6U7P
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![BU of 6u7p by Molmil](/molmil-images/mine/6u7p) | HIV-1 wild type protease with GRL-03119A, with phenyl-boronic-acid as P2'-ligand and with a hexahydro-4H-furo-pyran as the P2-ligand | 分子名称: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | 著者 | Wang, Y.-F, Kneller, D.W, Weber, I.T. | 登録日 | 2019-09-03 | 公開日 | 2019-10-09 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | 主引用文献 | Potent HIV-1 Protease Inhibitors Containing Carboxylic and Boronic Acids: Effect on Enzyme Inhibition and Antiviral Activity and Protein-Ligand X-ray Structural Studies. Chemmedchem, 14, 2019
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6UPJ
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![BU of 6upj by Molmil](/molmil-images/mine/6upj) | HIV-2 PROTEASE/U99294 COMPLEX | 分子名称: | 6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEPTA[B]PYRAN-2-ONE, HIV-2 PROTEASE | 著者 | Watenpaugh, K.D, Mulichak, A.M, Finzel, B.C. | 登録日 | 1996-12-10 | 公開日 | 1997-04-21 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | 主引用文献 | Use of medium-sized cycloalkyl rings to enhance secondary binding: discovery of a new class of human immunodeficiency virus (HIV) protease inhibitors. J.Med.Chem., 38, 1995
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6UWC
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![BU of 6uwc by Molmil](/molmil-images/mine/6uwc) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-08613 | 分子名称: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | 著者 | Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-11-05 | 公開日 | 2020-11-18 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Fluorine Modifications Contribute to Potent Antiviral Activity against Highly Drug-Resistant HIV-1 and Favorable Blood-Brain Barrier Penetration Property of Novel Central Nervous System-Targeting HIV-1 Protease Inhibitors In Vitro. Antimicrob.Agents Chemother., 66, 2022
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6UWB
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![BU of 6uwb by Molmil](/molmil-images/mine/6uwb) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-08513 | 分子名称: | (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease | 著者 | Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H. | 登録日 | 2019-11-05 | 公開日 | 2020-11-18 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Fluorine Modifications Contribute to Potent Antiviral Activity against Highly Drug-Resistant HIV-1 and Favorable Blood-Brain Barrier Penetration Property of Novel Central Nervous System-Targeting HIV-1 Protease Inhibitors In Vitro. Antimicrob.Agents Chemother., 66, 2022
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6VCE
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![BU of 6vce by Molmil](/molmil-images/mine/6vce) | HIV-1 wild type protease with GRL-026-18A, a crown-like tetrahydropyranotetrahydrofuran with a bridged methylene group as a P2 ligand | 分子名称: | CHLORIDE ION, GLYCEROL, N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide, ... | 著者 | Wang, Y.-F, Kneller, D.W, Weber, I.T. | 登録日 | 2019-12-20 | 公開日 | 2020-07-01 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | 主引用文献 | Design, Synthesis, and X-ray Studies of Potent HIV-1 Protease Inhibitors with P2-Carboxamide Functionalities. Acs Med.Chem.Lett., 11, 2020
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6MCS
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![BU of 6mcs by Molmil](/molmil-images/mine/6mcs) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-003 | 分子名称: | (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, Protease | 著者 | Bulut, H, Hayashi, H, Hattori, S.I, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | 登録日 | 2018-09-02 | 公開日 | 2019-04-24 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | 主引用文献 | Halogen 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. Antimicrob.Agents Chemother., 63, 2019
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6MCR
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![BU of 6mcr by Molmil](/molmil-images/mine/6mcr) | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-001 | 分子名称: | (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, 1,2-ETHANEDIOL, Protease | 著者 | Bulut, H, Hayashi, H, Hattori, S.I, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | 登録日 | 2018-09-02 | 公開日 | 2019-04-24 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Halogen 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. Antimicrob.Agents Chemother., 63, 2019
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