5UPZ
| HIV-1 wild Type protease with GRL-0518A , an isophthalamide-derived P2-P3 ligand with the para-hydoxymethyl sulfonamide isostere as the P2' group | 分子名称: | CHLORIDE ION, GLYCEROL, N~3~-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-N~1~-methyl-N~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2017-02-05 | 公開日 | 2017-05-10 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | 主引用文献 | Design of novel HIV-1 protease inhibitors incorporating isophthalamide-derived P2-P3 ligands: Synthesis, biological evaluation and X-ray structural studies of inhibitor-HIV-1 protease complex. Bioorg. Med. Chem., 25, 2017
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5WLO
| a novel 13-ring macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate, ACETATE ION, CHLORIDE ION, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2017-07-27 | 公開日 | 2017-10-11 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | 主引用文献 | Design, synthesis, X-ray studies, and biological evaluation of novel macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands. Bioorg. Med. Chem. Lett., 27, 2017
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5BS4
| HIV-1 wild Type protease with GRL-047-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, 4-amino sulfonamide derivative) | 分子名称: | (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2015-06-01 | 公開日 | 2015-09-09 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | 主引用文献 | Design of HIV-1 Protease Inhibitors with Amino-bis-tetrahydrofuran Derivatives as P2-Ligands to Enhance Backbone-Binding Interactions: Synthesis, Biological Evaluation, and Protein-Ligand X-ray Studies. J.Med.Chem., 58, 2015
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8F0F
| HIV-1 wild type protease with GRL-110-19A, a chloroacetamide derivative based on Darunavir as P2' group | 分子名称: | (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, ... | 著者 | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | 登録日 | 2022-11-02 | 公開日 | 2023-02-15 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | 主引用文献 | 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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3NU5
| Crystal Structure of HIV-1 Protease Mutant I50V with Antiviral Drug Amprenavir | 分子名称: | ACETATE ION, CHLORIDE ION, SODIUM ION, ... | 著者 | Wang, Y.-F, Shen, C.H, Weber, I.T. | 登録日 | 2010-07-06 | 公開日 | 2010-08-25 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | 主引用文献 | Amprenavir complexes with HIV-1 protease and its drug-resistant mutants altering hydrophobic clusters. Febs J., 277, 2010
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6VOE
| HIV-1 wild type protease with GRL-019-17A, a tricyclic cyclohexane fused tetrahydrofuranofuran (CHf-THF) derivative as the P2 ligand and a aminobenzothiazole(Abt)-based P2'-ligand | 分子名称: | (1S,3aR,5S,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-5-yl {(2S,3R)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]-1-phenylbutan-2-yl}carbamate, ACETATE ION, CHLORIDE ION, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2020-01-30 | 公開日 | 2020-05-13 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Structure-Based Design of Highly Potent HIV-1 Protease Inhibitors Containing New Tricyclic Ring P2-Ligands: Design, Synthesis, Biological, and X-ray Structural Studies. J.Med.Chem., 63, 2020
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4YHQ
| Crystal structure of multidrug resistant clinical isolate PR20 with GRL-5010A | 分子名称: | (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ... | 著者 | Agniswamy, J, Weber, I.T. | 登録日 | 2015-02-27 | 公開日 | 2015-06-10 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Substituted Bis-THF Protease Inhibitors with Improved Potency against Highly Resistant Mature HIV-1 Protease PR20. J.Med.Chem., 58, 2015
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4U8W
| HIV-1 wild Type protease with GRL-050-10A (a Gem-difluoro-bis-Tetrahydrofuran as P2-Ligand) | 分子名称: | (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2014-08-05 | 公開日 | 2014-11-05 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Design of gem-Difluoro-bis-Tetrahydrofuran as P2 Ligand for HIV-1 Protease Inhibitors to Improve Brain Penetration: Synthesis, X-ray Studies, and Biological Evaluation. Chemmedchem, 10, 2015
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6E7J
| HIV-1 wild type protease with GRL-042-17A, 3-phenylhexahydro-2h-cyclopenta[d]oxazol-2-one with a bicyclic oxazolidinone scaffold as the P2 ligand | 分子名称: | (3aS,5R,6aR)-2-oxo-3-phenylhexahydro-2H-cyclopenta[d][1,3]oxazol-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2018-07-26 | 公開日 | 2018-11-07 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Design and Synthesis of Potent HIV-1 Protease Inhibitors Containing Bicyclic Oxazolidinone Scaffold as the P2 Ligands: Structure-Activity Studies and Biological and X-ray Structural Studies. J. Med. Chem., 61, 2018
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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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6DJ7
| HIV-1 protease with mutation L76V in complex with GRL-5010 (gem-difluoro-bis-tetrahydrofuran as P2 ligand) | 分子名称: | (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | 著者 | Wong-Sam, A.E, Wang, Y.F, Weber, I.T. | 登録日 | 2018-05-24 | 公開日 | 2018-10-17 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | 主引用文献 | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease. ACS Omega, 3, 2018
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3TL9
| crystal structure of HIV protease model precursor/Saquinavir complex | 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, CHLORIDE ION, GLYCEROL, ... | 著者 | Agniswamy, J, Sayer, J, Weber, I, Louis, J. | 登録日 | 2011-08-29 | 公開日 | 2012-04-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | 主引用文献 | Terminal interface conformations modulate dimer stability prior to amino terminal autoprocessing of HIV-1 protease. Biochemistry, 51, 2012
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9B2H
| HIV-1 wild type protease with GRL-072-17A, a substituted tetrahydrofuran derivative based on Darunavir as P2 group | 分子名称: | 2,5:6,9-dianhydro-1,3,7,8-tetradeoxy-4-O-({(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamoyl)-L-gluco-nonitol, CHLORIDE ION, FORMIC ACID, ... | 著者 | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | 登録日 | 2024-03-15 | 公開日 | 2024-07-24 | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | 主引用文献 | Design of substituted tetrahydrofuran derivatives for HIV-1 protease inhibitors: synthesis, biological evaluation, and X-ray structural studies. Org.Biomol.Chem., 2024
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5UOV
| HIV-1 wild Type protease with GRL-1118A , an isophthalamide-derived P2-P3 ligand with the sulfonamide isostere as the P2' group | 分子名称: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2017-02-01 | 公開日 | 2017-05-10 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | Design of novel HIV-1 protease inhibitors incorporating isophthalamide-derived P2-P3 ligands: Synthesis, biological evaluation and X-ray structural studies of inhibitor-HIV-1 protease complex. Bioorg. Med. Chem., 25, 2017
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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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5BRY
| HIV-1 wild Type protease with GRL-011-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, sulfonamide isostere derivate) | 分子名称: | (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Protease, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2015-06-01 | 公開日 | 2015-09-09 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | 主引用文献 | Design of HIV-1 Protease Inhibitors with Amino-bis-tetrahydrofuran Derivatives as P2-Ligands to Enhance Backbone-Binding Interactions: Synthesis, Biological Evaluation, and Protein-Ligand X-ray Studies. J.Med.Chem., 58, 2015
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8ESY
| D30N mutant HIV protease in complex with benzoxaborolone analog of darunavir | 分子名称: | CHLORIDE ION, GLYCEROL, Protease, ... | 著者 | Windsor, I.W, Graham, B.J, Raines, R.T. | 登録日 | 2022-10-15 | 公開日 | 2023-02-08 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Inhibition of HIV-1 Protease by a Boronic Acid with High Oxidative Stability. Acs Med.Chem.Lett., 14, 2023
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4YE3
| Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical Isolate PR20 with Inhibitor GRL-4410A | 分子名称: | (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, ... | 著者 | Agniswamy, J, Weber, I.T. | 登録日 | 2015-02-23 | 公開日 | 2015-06-10 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Substituted Bis-THF Protease Inhibitors with Improved Potency against Highly Resistant Mature HIV-1 Protease PR20. J.Med.Chem., 58, 2015
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2HB3
| Wild-type HIV-1 Protease in complex with potent inhibitor GRL06579 | 分子名称: | (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, CHLORIDE ION, GLYCEROL, ... | 著者 | Kovalevsky, A.Y, Weber, I.T. | 登録日 | 2006-06-13 | 公開日 | 2006-08-29 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Structure-Based Design of Novel HIV-1 Protease Inhibitors To Combat Drug Resistance. J.Med.Chem., 49, 2006
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3NUO
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8ESX
| HIV protease in complex with benzoxaborolone analog of darunavir | 分子名称: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | 著者 | Windsor, I.W, Graham, B.J, Raines, R.T. | 登録日 | 2022-10-15 | 公開日 | 2023-02-08 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Inhibition of HIV-1 Protease by a Boronic Acid with High Oxidative Stability. Acs Med.Chem.Lett., 14, 2023
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5AHA
| Disubstituted bis-THF moieties as new P2 ligands in non-peptidal HIV- 1 Protease Inhibitors (II) | 分子名称: | (3R,3aS,4R,6aR)-4-(2-methoxyethoxy)hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[(2Z)-2-(methylimino)-2,3-dihydro-1,3-benzoxazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, CHLORIDE ION, PROTEASE | 著者 | Hohlfeld, K, Wegner, J.K, Kesteleyn, B, Linclau, B, Unge, J. | 登録日 | 2015-02-05 | 公開日 | 2015-05-06 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Disubstituted Bis-Thf Moieties as New P2 Ligands in Non-Peptidal HIV-1 Protease Inhibitors (II). J.Med.Chem., 58, 2015
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6DJ2
| HIV-1 protease with single mutation L76V in complex with Lopinavir | 分子名称: | CHLORIDE ION, HIV-1 protease, N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, ... | 著者 | Wang, Y.-F, Wong-Sam, A.E, Zhang, Y, Weber, I.T. | 登録日 | 2018-05-24 | 公開日 | 2018-10-17 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | 主引用文献 | Drug Resistance Mutation L76V Alters Nonpolar Interactions at the Flap-Core Interface of HIV-1 Protease. ACS Omega, 3, 2018
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3TKG
| crystal structure of HIV model protease precursor/saquinavir complex | 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, CHLORIDE ION, GLYCEROL, ... | 著者 | Agniswamy, J, Sayer, J, Weber, I, Louis, J. | 登録日 | 2011-08-26 | 公開日 | 2012-04-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | 主引用文献 | Terminal interface conformations modulate dimer stability prior to amino terminal autoprocessing of HIV-1 protease. Biochemistry, 51, 2012
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3K4V
| New crystal form of HIV-1 Protease/Saquinavir structure reveals carbamylation of N-terminal proline | 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, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | Olajuyigbe, F.M, Demitri, N, Ajele, J.O, Maurizio, E, Randaccio, L, Geremia, S. | 登録日 | 2009-10-06 | 公開日 | 2010-06-09 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | 主引用文献 | Carbamylation of N-terminal proline. ACS Med Chem Lett, 1, 2010
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