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PDB: 687 件
3NU3
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Wild Type HIV-1 Protease with Antiviral Drug Amprenavir
分子名称: CHLORIDE ION, GLYCEROL, Protease, ...
著者Wang, Y.-F, Kovalevsky, A.Y, 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 (1.02 Å)
主引用文献Amprenavir complexes with HIV-1 protease and its drug-resistant mutants altering hydrophobic clusters.
Febs J., 277, 2010
4ZIP
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BU of 4zip by Molmil
HIV-1 wild Type protease with GRL-0648A (a isophthalamide-derived P2-Ligand)
分子名称: CHLORIDE ION, GLYCEROL, N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2015-04-28
公開日2015-07-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.11 Å)
主引用文献Structure-based design, synthesis, X-ray studies, and biological evaluation of novel HIV-1 protease inhibitors containing isophthalamide-derived P2-ligands.
Bioorg.Med.Chem.Lett., 25, 2015
6DV4
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HIV-1 wild type protease with GRL-04315A, a tetrahydronaphthalene carboxamide with (R)-Boc-amine and (S)-hydroxyl functionalities as the P2 ligand
分子名称: ACETATE ION, CHLORIDE ION, GLYCEROL, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2018-06-22
公開日2018-10-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.14 Å)
主引用文献Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors incorporating aminothiochromane and aminotetrahydronaphthalene carboxamide derivatives as the P2 ligands.
Eur J Med Chem, 160, 2018
3NU6
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Crystal Structure of HIV-1 Protease Mutant I54M with Antiviral Drug Amprenavir
分子名称: ACETATE ION, CHLORIDE ION, Protease, ...
著者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 (1.16 Å)
主引用文献Amprenavir complexes with HIV-1 protease and its drug-resistant mutants altering hydrophobic clusters.
Febs J., 277, 2010
5JG1
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HIV-1 wild Type protease with GRL-031-14A (a Adamantane P1-Ligand with tetrahydropyrano-tetrahydrofuran in P2 and isobutylamine in P1')
分子名称: (3R,3aS,7aR)-hexahydro-4H-furo[2,3-b]pyran-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate, CHLORIDE ION, GLYCEROL, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2016-04-19
公開日2016-09-21
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献Probing Lipophilic Adamantyl Group as the P1-Ligand for HIV-1 Protease Inhibitors: Design, Synthesis, Protein X-ray Structural Studies, and Biological Evaluation.
J.Med.Chem., 59, 2016
5AGZ
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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-fluoroprop-2-en-1-yl)oxy]hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-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2015-02-04
公開日2015-05-06
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.2 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
6DV0
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HIV-1 wild type protease with GRL-02815A, a thiochroman heterocycle with (S)-Boc-amine functionality as the P2 ligand
分子名称: CHLORIDE ION, GLYCEROL, Protease, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2018-06-22
公開日2018-10-31
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors incorporating aminothiochromane and aminotetrahydronaphthalene carboxamide derivatives as the P2 ligands.
Eur J Med Chem, 160, 2018
6DIF
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Wild-type HIV-1 protease in complex with tipranavir
分子名称: CHLORIDE ION, GLYCEROL, HIV-1 protease, ...
著者Wong-Sam, A.E, Wang, Y.-F, Weber, I.T.
登録日2018-05-23
公開日2018-10-17
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.2 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
3NU4
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Crystal Structure of HIV-1 Protease Mutant V32I with Antiviral Drug Amprenavir
分子名称: CHLORIDE ION, SODIUM ION, protease, ...
著者Wang, Y.-F, Kovalevsky, A.Y, 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 (1.2 Å)
主引用文献Amprenavir complexes with HIV-1 protease and its drug-resistant mutants altering hydrophobic clusters.
Febs J., 277, 2010
6PRF
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HIV-1 Protease multiple drug resistant clinical isolate mutant PR20 with GRL-14213A
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-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, Protease, YTTRIUM ION
著者Kneller, D.W, Agniswamy, J, Weber, I.T.
登録日2019-07-10
公開日2019-09-18
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.21 Å)
主引用文献Potent antiviral HIV-1 protease inhibitor combats highly drug resistant mutant PR20.
Biochem.Biophys.Res.Commun., 519, 2019
6E9A
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HIV-1 WILD TYPE PROTEASE WITH GRL-034-17A, (3aS, 5R, 6aR)-2-OXOHEXAHYD CYCLOPENTA[D]-5-OXAZOLYL URETHANE WITH A BICYCLIC OXAZOLIDINONE SCAFF AS THE P2 LIGAND
分子名称: (3aS,5R,6aR)-2-oxohexahydro-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, FORMIC ACID, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2018-07-31
公開日2018-11-07
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.22 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
5DGU
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Crystal Structure of HIV-1 Protease Inhibitors Containing Substituted fused-Tetrahydropyranyl Tetrahydrofuran as P2-Ligand GRL-004-11A
分子名称: (3R,3aR,4S,7aS)-3-methoxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ...
著者Agniswamy, J, Wang, Y.-F, Weber, I.T.
登録日2015-08-28
公開日2015-10-28
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.22 Å)
主引用文献Design, synthesis, biological evaluation and X-ray structural studies of HIV-1 protease inhibitors containing substituted fused-tetrahydropyranyl tetrahydrofuran as P2-ligands.
Org.Biomol.Chem., 13, 2015
5AH8
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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-(3,3,3-trifluoropropoxy)hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[2-(methylamino)-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 (1.26 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
6DJ1
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Wild-type HIV-1 protease 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 (1.26 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
3OK9
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Crystal structure of wild-type HIV-1 protease with new oxatricyclic designed inhibitor GRL-0519A
分子名称: (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, ...
著者Wang, Y.-F, Agniswamy, J, Weber, I.T.
登録日2010-08-24
公開日2010-09-22
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.27 Å)
主引用文献Probing Multidrug-Resistance and Protein-Ligand Interactions with Oxatricyclic Designed Ligands in HIV-1 Protease Inhibitors.
Chemmedchem, 5, 2010
5UPZ
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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
8F0F
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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
3NU5
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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
5BS4
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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
4U8W
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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
4YHQ
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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
6E7J
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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
6KMP
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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
6DJ7
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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
3TL9
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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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