3OXC
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![BU of 3oxc by Molmil](/molmil-images/mine/3oxc) | Wild Type HIV-1 Protease with Antiviral Drug Saquinavir | Descriptor: | (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, FORMIC ACID, Protease, ... | Authors: | Kovalevsky, A.Y, Wang, Y.-F, Tie, Y, Weber, I.T. | Deposit date: | 2010-09-21 | Release date: | 2010-11-10 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Atomic resolution crystal structures of HIV-1 protease and mutants V82A and I84V with saquinavir Proteins, 67, 2007
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1ON9
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![BU of 1on9 by Molmil](/molmil-images/mine/1on9) | Transcarboxylase 12S crystal structure: hexamer assembly and substrate binding to a multienzyme core (with hydrolyzed methylmalonyl-coenzyme a bound) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CADMIUM ION, METHYLMALONYL-COENZYME A, ... | Authors: | Hall, P.R, Wang, Y.-F, Rivera-Hainaj, R.E, Zheng, X, Pustai-Carey, M, Carey, P.R, Yee, V.C. | Deposit date: | 2003-02-27 | Release date: | 2003-05-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Transcarboxylase 12S crystal structure: hexamer assembly and substrate binding to a multienzyme core Embo J., 22, 2003
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1SDU
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![BU of 1sdu by Molmil](/molmil-images/mine/1sdu) | Crystal structures of HIV protease V82A and L90M mutants reveal changes in indinavir binding site. | Descriptor: | ACETATE ION, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, SULFATE ION, ... | Authors: | Mahalingam, B, Wang, Y.-F, Boross, P.I, Tozser, J, Louis, J.M, Harrison, R.W, Weber, I.T. | Deposit date: | 2004-02-14 | Release date: | 2004-05-25 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Crystal structures of HIV protease V82A and L90M
mutants reveal changes in the indinavir-binding site Eur.J.Biochem., 271, 2004
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1SDT
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![BU of 1sdt by Molmil](/molmil-images/mine/1sdt) | Crystal structures of HIV protease V82A and L90M mutants reveal changes in indinavir binding site. | Descriptor: | CHLORIDE ION, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, protease RETROPEPSIN | Authors: | Mahalingam, B, Wang, Y.-F, Boross, P.I, Tozser, J, Louis, J.M, Harrison, R.W, Weber, I.T. | Deposit date: | 2004-02-14 | Release date: | 2004-05-25 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystal structures of HIV protease V82A and L90M
mutants reveal changes in the indinavir-binding site Eur.J.Biochem., 271, 2004
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1SDV
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![BU of 1sdv by Molmil](/molmil-images/mine/1sdv) | Crystal structures of HIV protease V82A and L90M mutants reveal changes in indinavir binding site. | Descriptor: | CHLORIDE ION, N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE, protease RETROPEPSIN | Authors: | Mahalingam, B, Wang, Y.-F, Boross, P.I, Tozser, J, Louis, J.M, Harrison, R.W, Weber, I.T. | Deposit date: | 2004-02-14 | Release date: | 2004-05-25 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Crystal structures of HIV protease V82A and L90M
mutants reveal changes in the indinavir-binding site Eur.J.Biochem., 271, 2004
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1ON3
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![BU of 1on3 by Molmil](/molmil-images/mine/1on3) | Transcarboxylase 12S crystal structure: hexamer assembly and substrate binding to a multienzyme core (with methylmalonyl-coenzyme a and methylmalonic acid bound) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CADMIUM ION, METHYLMALONIC ACID, ... | Authors: | Hall, P.R, Wang, Y.-F, Rivera-Hainaj, R.E, Zheng, X, Pustai-Carey, M, Carey, P.R, Yee, V.C. | Deposit date: | 2003-02-26 | Release date: | 2003-05-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Transcarboxylase 12S crystal structure: hexamer assembly and substrate binding to a multienzyme core Embo J., 22, 2003
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6DV0
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![BU of 6dv0 by Molmil](/molmil-images/mine/6dv0) | HIV-1 wild type protease with GRL-02815A, a thiochroman heterocycle with (S)-Boc-amine functionality as the P2 ligand | Descriptor: | CHLORIDE ION, GLYCEROL, Protease, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2018-06-22 | Release date: | 2018-10-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | 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
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4ZIP
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![BU of 4zip by Molmil](/molmil-images/mine/4zip) | HIV-1 wild Type protease with GRL-0648A (a isophthalamide-derived P2-Ligand) | Descriptor: | 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, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2015-04-28 | Release date: | 2015-07-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | 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
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4ZLS
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![BU of 4zls by Molmil](/molmil-images/mine/4zls) | HIV-1 wild Type protease with GRL-096-13A (a Boc-derivative P2-Ligand, 3,-5-dimethylbiphenyl P1-Ligand) | Descriptor: | ACETATE ION, CHLORIDE ION, Protease, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2015-05-01 | Release date: | 2015-07-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Structure-Based Design of Potent HIV-1 Protease Inhibitors with Modified P1-Biphenyl Ligands: Synthesis, Biological Evaluation, and Enzyme-Inhibitor X-ray Structural Studies. J.Med.Chem., 58, 2015
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6E7J
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![BU of 6e7j by Molmil](/molmil-images/mine/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 | Descriptor: | (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, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2018-07-26 | Release date: | 2018-11-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | 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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6E9A
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![BU of 6e9a by Molmil](/molmil-images/mine/6e9a) | 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 | Descriptor: | (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, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2018-07-31 | Release date: | 2018-11-07 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | 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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3S43
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![BU of 3s43 by Molmil](/molmil-images/mine/3s43) | HIV-1 protease triple mutants V32I, I47V, V82I with antiviral drug amprenavir | Descriptor: | GLYCEROL, IODIDE ION, Protease, ... | Authors: | Wang, Y.-F, Tie, Y.-F, Weber, I.T. | Deposit date: | 2011-05-18 | Release date: | 2012-03-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Critical differences in HIV-1 and HIV-2 protease specificity for clinical inhibitors. Protein Sci., 21, 2012
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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 | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | Authors: | Wang, Y.-F, Kneller, D.W, Weber, I.T. | Deposit date: | 2019-09-03 | Release date: | 2019-10-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | 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 | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | Authors: | Wang, Y.-F, Kneller, D.W, Weber, I.T. | Deposit date: | 2019-09-03 | Release date: | 2019-10-09 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | 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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4DFG
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![BU of 4dfg by Molmil](/molmil-images/mine/4dfg) | Crystal Structure of Wild-type HIV-1 Protease with Cyclopentyltetrahydro- furanyl Urethanes as P2-ligand, GRL-0249A | Descriptor: | CHLORIDE ION, Protease, SODIUM ION, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2012-01-23 | Release date: | 2012-03-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Substituent effects on P2-cyclopentyltetrahydrofuranyl urethanes: Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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4U8W
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![BU of 4u8w by Molmil](/molmil-images/mine/4u8w) | HIV-1 wild Type protease with GRL-050-10A (a Gem-difluoro-bis-Tetrahydrofuran as P2-Ligand) | Descriptor: | (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, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2014-08-05 | Release date: | 2014-11-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | 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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6O48
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![BU of 6o48 by Molmil](/molmil-images/mine/6o48) | Wild-type HIV-1 protease in complex with a substrate analog CA-p2 | Descriptor: | CHLORIDE ION, FORMIC ACID, GLYCEROL, ... | Authors: | Wang, Y.-F, Liu, F, Weber, I.T. | Deposit date: | 2019-02-28 | Release date: | 2019-06-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Highly Drug-Resistant HIV-1 Protease Mutant PRS17 Shows Enhanced Binding to Substrate Analogues. Acs Omega, 4, 2019
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6O57
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![BU of 6o57 by Molmil](/molmil-images/mine/6o57) | |
6OTG
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![BU of 6otg by Molmil](/molmil-images/mine/6otg) | HIV-1 protease triple mutants V32I, I47V, V82I with GRL-011-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, sulfonamide isostere derivate) | Descriptor: | (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, FORMIC ACID, GLYCEROL, ... | Authors: | Wang, Y.-F, Pawar, S, Weber, I.T. | Deposit date: | 2019-05-03 | Release date: | 2019-05-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural studies of antiviral inhibitor with HIV-1 protease bearing drug resistant substitutions of V32I, I47V and V82I. Biochem.Biophys.Res.Commun., 514, 2019
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7TO5
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![BU of 7to5 by Molmil](/molmil-images/mine/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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7TO6
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![BU of 7to6 by Molmil](/molmil-images/mine/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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4MJW
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![BU of 4mjw by Molmil](/molmil-images/mine/4mjw) | Crystal Structure of Choline Oxidase in Complex with the Reaction Product Glycine Betaine | Descriptor: | ACETATE ION, Choline oxidase, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Wang, Y.-F, Salvi, F, Gadda, G, Weber, I.T. | Deposit date: | 2013-09-04 | Release date: | 2014-02-12 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure of choline oxidase in complex with the reaction product glycine betaine. Acta Crystallogr.,Sect.D, 70, 2014
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5JFP
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![BU of 5jfp by Molmil](/molmil-images/mine/5jfp) | HIV-1 wild Type protease with GRL-097-13A (a Adamantane P1-Ligand with bis-THF in P2 and isobutylamine in P1') | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-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, Protease, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2016-04-19 | Release date: | 2016-09-21 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | 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
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5JG1
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![BU of 5jg1 by Molmil](/molmil-images/mine/5jg1) | HIV-1 wild Type protease with GRL-031-14A (a Adamantane P1-Ligand with tetrahydropyrano-tetrahydrofuran in P2 and isobutylamine in P1') | Descriptor: | (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, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2016-04-19 | Release date: | 2016-09-21 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | 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
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5JFU
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![BU of 5jfu by Molmil](/molmil-images/mine/5jfu) | HIV-1 wild Type protease with GRL-007-14A (a Adamantane P1-Ligand with bis-THF in P2 and benzylamine in P1') | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate, CHLORIDE ION, Protease | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2016-04-19 | Release date: | 2016-09-21 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 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
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