2HS2
| Crystal structure of M46L mutant of HIV-1 protease complexed with TMC114 (darunavir) | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Weber, I.T, Kovalevsky, A.Y, Liu, F. | Deposit date: | 2006-07-20 | Release date: | 2006-10-03 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Ultra-high Resolution Crystal Structure of HIV-1 Protease Mutant Reveals Two Binding Sites for Clinical Inhibitor TMC114. J.Mol.Biol., 363, 2006
|
|
2HS1
| Ultra-high resolution X-ray crystal structure of HIV-1 protease V32I mutant with TMC114 (darunavir) inhibitor | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Weber, I.T, Kovalevsky, A.Y. | Deposit date: | 2006-07-20 | Release date: | 2006-10-03 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (0.84 Å) | Cite: | Ultra-high Resolution Crystal Structure of HIV-1 Protease Mutant Reveals Two Binding Sites for Clinical Inhibitor TMC114. J.Mol.Biol., 363, 2006
|
|
1A8K
| CRYSTALLOGRAPHIC ANALYSIS OF HUMAN IMMUNODEFICIENCY VIRUS 1 PROTEASE WITH AN ANALOG OF THE CONSERVED CA-P2 SUBSTRATE: INTERACTIONS WITH FREQUENTLY OCCURRING GLUTAMIC ACID RESIDUE AT P2' POSITION OF SUBSTRATES | Descriptor: | HIV PROTEASE, N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide | Authors: | Weber, I.T, Wu, J, Adomat, J, Harrison, R.W, Kimmel, A.R, Wondrak, E.M, Louis, J.M. | Deposit date: | 1998-03-27 | Release date: | 1999-01-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystallographic analysis of human immunodeficiency virus 1 protease with an analog of the conserved CA-p2 substrate -- interactions with frequently occurring glutamic acid residue at P2' position of substrates. Eur.J.Biochem., 249, 1997
|
|
5WLO
| a novel 13-ring macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands | Descriptor: | (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, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2017-07-27 | Release date: | 2017-10-11 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | 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
|
|
6CDL
| HIV-1 wild type protease with GRL-03214A, 6-5-5-ring fused umbrella-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand | Descriptor: | (2aR,4S,4aR,7aR,7bR)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2018-02-08 | Release date: | 2018-05-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Design and Synthesis of Highly Potent HIV-1 Protease Inhibitors Containing Tricyclic Fused Ring Systems as Novel P2 Ligands: Structure-Activity Studies, Biological and X-ray Structural Analysis. J. Med. Chem., 61, 2018
|
|
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 | Descriptor: | (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, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2020-01-30 | Release date: | 2020-05-13 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | 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
|
|
9B2H
| HIV-1 wild type protease with GRL-072-17A, a substituted tetrahydrofuran derivative based on Darunavir as P2 group | Descriptor: | 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, ... | Authors: | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | Deposit date: | 2024-03-15 | Release date: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Design of substituted tetrahydrofuran derivatives for HIV-1 protease inhibitors: synthesis, biological evaluation, and X-ray structural studies. Org.Biomol.Chem., 2024
|
|
3VF5
| Crystal Structure of HIV-1 Protease Mutant I47V with novel P1'-Ligands GRL-02031 | Descriptor: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, ACETATE ION, CHLORIDE ION, ... | Authors: | Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T. | Deposit date: | 2012-01-09 | Release date: | 2012-11-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring. J.Med.Chem., 55, 2012
|
|
3VF7
| Crystal Structure of HIV-1 Protease Mutant L76V with novel P1'-Ligands GRL-02031 | Descriptor: | (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate, CHLORIDE ION, GLYCEROL, ... | Authors: | Yu, X.X, Wang, Y.F, Chang, Y.C.E, Weber, I.T. | Deposit date: | 2012-01-09 | Release date: | 2012-11-21 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Potent antiviral HIV-1 protease inhibitor GRL-02031 adapts to the structures of drug resistant mutants with its P1'-pyrrolidinone ring. J.Med.Chem., 55, 2012
|
|
1EBK
| Structural and kinetic analysis of drug resistant mutants of HIV-1 protease | Descriptor: | HIV-1 PROTEASE, N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide | Authors: | Mahalingam, B, Louis, J.M, Reed, C.C, Adomat, J.M, Krouse, J, Wang, Y.F, Harrison, R.W, Weber, I.T. | Deposit date: | 2000-01-24 | Release date: | 2000-07-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Structural and kinetic analysis of drug resistant mutants of HIV-1 protease. Eur.J.Biochem., 263, 1999
|
|
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 | Last modified: | 2024-05-22 | 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
|
|
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 | Last modified: | 2024-05-22 | 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
|
|
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
|
|
3LJP
| Crystal structure of choline oxidase V464A mutant | Descriptor: | Choline oxidase, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE | Authors: | Finnegan, S, Agniswamy, J, Weber, I.T, Giovanni, G. | Deposit date: | 2010-01-26 | Release date: | 2010-03-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Role of valine 464 in the flavin oxidation reaction catalyzed by choline oxidase. Biochemistry, 49, 2010
|
|
3D1X
| Crystal structure of HIV-1 mutant I54M and inhibitor 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, CHLORIDE ION, GLYCEROL, ... | Authors: | Liu, F, Weber, I.T. | Deposit date: | 2008-05-06 | Release date: | 2008-06-03 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir. J.Mol.Biol., 381, 2008
|
|
3CYW
| Effect of Flap Mutations on Structure of HIV-1 Protease and Inhibition by Saquinavir and Darunavir | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, GLYCEROL, ... | Authors: | Liu, F, Weber, I.T. | Deposit date: | 2008-04-27 | Release date: | 2008-05-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir. J.Mol.Biol., 381, 2008
|
|
3CYX
| Crystal structure of HIV-1 mutant I50V and inhibitor saquinavira | 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, ACETIC ACID, GLYCEROL, ... | Authors: | Liu, F, Weber, I.T. | Deposit date: | 2008-04-27 | Release date: | 2008-05-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir. J.Mol.Biol., 381, 2008
|
|
3D1Z
| Crystal structure of HIV-1 mutant I54M and inhibitor DARUNAVIR | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETIC ACID, CHLORIDE ION, ... | Authors: | Liu, F, Kovalesky, A.Y, Tie, Y, Ghosh, A.K, Harrison, R.W, Weber, I.T. | Deposit date: | 2008-05-07 | Release date: | 2008-05-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir. J.Mol.Biol., 381, 2008
|
|
6BKA
| Crystal Structure of Nitronate Monooxygenase from Cyberlindnera saturnus | Descriptor: | 3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxaoctatriacontane-1,38-diol, FLAVIN MONONUCLEOTIDE, GLYCEROL, ... | Authors: | Agniswamy, J, Fang, Y.-F, Weber, I.T. | Deposit date: | 2017-11-08 | Release date: | 2018-02-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystal structure of yeast nitronate monooxygenase from Cyberlindnera saturnus. Proteins, 86, 2018
|
|
7MYY
| Crystal Structure of HIV-1 PRS17 with GRL-142 | Descriptor: | (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, CHLORIDE ION, GLYCEROL, ... | Authors: | Agniswamy, J, Weber, I.T. | Deposit date: | 2021-05-22 | Release date: | 2021-07-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Novel HIV PR inhibitors with C4-substituted bis-THF and bis-fluoro-benzyl target the two active site mutations of highly drug resistant mutant PR S17 . Biochem.Biophys.Res.Commun., 566, 2021
|
|
7MYP
| Crystal Structure of HIV-1 PRS17 with GRL-44-10A | Descriptor: | (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, ... | Authors: | Agniswamy, J, Weber, I.T. | Deposit date: | 2021-05-21 | Release date: | 2021-07-28 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Novel HIV PR inhibitors with C4-substituted bis-THF and bis-fluoro-benzyl target the two active site mutations of highly drug resistant mutant PR S17 . Biochem.Biophys.Res.Commun., 566, 2021
|
|
7N6T
| |
7N6X
| |
7N6V
| |
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
|
|