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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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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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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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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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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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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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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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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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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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
| 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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3ST5
| Crystal structure of wild-type HIV-1 protease with C3-Substituted Hexahydrocyclopentafuranyl Urethane as P2-Ligand, GRL-0489A | Descriptor: | (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-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: | 2011-07-08 | Release date: | 2011-08-17 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Design of HIV-1 Protease Inhibitors with C3-Substituted Hexahydrocyclopentafuranyl Urethanes as P2-Ligands: Synthesis, Biological Evaluation, and Protein-Ligand X-ray Crystal Structure. J.Med.Chem., 54, 2011
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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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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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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
| 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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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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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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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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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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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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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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6O54
| Crystal Structure of multi-drug resistant HIV-1 protease PR-S17 (D25N) | Descriptor: | CHLORIDE ION, HIV-1 protease | Authors: | Wang, Y.-F, Brothers, R, Agniswamy, J, Weber, I.T. | Deposit date: | 2019-03-01 | Release date: | 2019-06-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.21 Å) | Cite: | Highly Drug-Resistant HIV-1 Protease Mutant PRS17 Shows Enhanced Binding to Substrate Analogues. Acs Omega, 4, 2019
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6O5A
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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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