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3BVB
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BU of 3bvb by Molmil
Cystal structure of HIV-1 Active Site Mutant D25N and inhibitor Darunavir
分子名称: (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, ...
著者Liu, F, Weber, I.T.
登録日2008-01-05
公開日2008-04-01
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Effect of the Active Site D25N Mutation on the Structure, Stability, and Ligand Binding of the Mature HIV-1 Protease.
J.Biol.Chem., 283, 2008
3BVA
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BU of 3bva by Molmil
Cystal structure of HIV-1 Active Site Mutant D25N and p2-NC analog inhibitor
分子名称: GLYCEROL, N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide, Protease (Retropepsin)
著者Liu, F, Weber, I.T.
登録日2008-01-05
公開日2008-04-01
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Effect of the Active Site D25N Mutation on the Structure, Stability, and Ligand Binding of the Mature HIV-1 Protease.
J.Biol.Chem., 283, 2008
8F0F
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BU of 8f0f by Molmil
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
8DCI
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Crystal Structure of a highly resistant HIV-1 protease Clinical isolate PR10x (inhibitor-free)
分子名称: Protease
著者Wong-Sam, A.E, Wang, Y.-F, Weber, I.T.
登録日2022-06-16
公開日2022-10-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献HIV-1 protease with 10 lopinavir and darunavir resistance mutations exhibits altered inhibition, structural rearrangements and extreme dynamics.
J.Mol.Graph.Model., 117, 2022
8DCH
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BU of 8dch by Molmil
Crystal Structure of a highly resistant HIV-1 protease Clinical isolate PR10x with GRL-0519 (tris-tetrahydrofuran as P2 ligand)
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Wong-Sam, A.E, Wang, Y.-F, Weber, I.T.
登録日2022-06-16
公開日2022-10-05
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献HIV-1 protease with 10 lopinavir and darunavir resistance mutations exhibits altered inhibition, structural rearrangements and extreme dynamics.
J.Mol.Graph.Model., 117, 2022
2NNP
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Crystal structure analysis of HIV-1 protease mutant I84V with a inhibitor saquinavir
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, ACETIC ACID, GLYCEROL, ...
著者Tie, Y, Kovalevsky, A.Y, Boross, P, Wang, Y.F, Ghosh, A.K, Tozser, J, Harrison, R.W, Weber, I.T.
登録日2006-10-24
公開日2007-03-13
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Atomic resolution crystal structures of HIV-1 protease and mutants V82A and I84V with saquinavir.
Proteins, 67, 2007
2NMZ
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Crystal structure analysis of HIV-1 protease mutant V82A with a inhibitor saquinavir
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, PROTEASE, SULFATE ION
著者Tie, Y, Kovalevsky, A.Y, Boross, P, Wang, Y.F, Ghosh, A.K, Tozser, J, Harrison, R.W, Weber, I.T.
登録日2006-10-23
公開日2007-03-13
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (0.97 Å)
主引用文献Atomic resolution crystal structures of HIV-1 protease and mutants V82A and I84V with saquinavir.
Proteins, 67, 2007
2NNK
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Crystal structure analysis of HIV-1 protease mutant I84V with a inhibitor saquinavir
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, ACETIC ACID, CHLORIDE ION, ...
著者Tie, Y, Kovalevsky, A.Y, Boross, P, Wang, Y.F, Ghosh, A.K, Tozser, J, Harrison, R.W, Weber, I.T.
登録日2006-10-24
公開日2007-03-13
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Atomic resolution crystal structures of HIV-1 protease and mutants V82A and I84V with saquinavir.
Proteins, 67, 2007
2NMY
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BU of 2nmy by Molmil
Crystal structure analysis of HIV-1 protease mutant V82A with a inhibitor saquinavir
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, PROTEASE, ...
著者Tie, Y, Kovalevsky, A.Y, Boross, P, Wang, Y.F, Ghosh, A.K, Tozser, J, Harrison, R.W, Weber, I.T.
登録日2006-10-23
公開日2007-03-13
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Atomic resolution crystal structures of HIV-1 protease and mutants V82A and I84V with saquinavir.
Proteins, 67, 2007
2OGT
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BU of 2ogt by Molmil
Crystal Structure of the Geobacillus Stearothermophilus Carboxylesterase EST55 at pH 6.8
分子名称: GLYCEROL, IODIDE ION, Thermostable carboxylesterase Est50
著者Liu, P, Ewis, H.E, Tai, P.C, Lu, C.D, Weber, I.T.
登録日2007-01-08
公開日2007-02-13
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Crystal Structure of the Geobacillus stearothermophilus Carboxylesterase Est55 and Its Activation of Prodrug CPT-11.
J.Mol.Biol., 367, 2007
2OGS
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BU of 2ogs by Molmil
Crystal Structure of the GEOBACILLUS STEAROTHERMOPHILUS Carboxylesterase EST55 at pH 6.2
分子名称: IODIDE ION, Thermostable carboxylesterase Est50
著者Liu, P, Ewis, H.E, Tai, P.C, Lu, C.D, Weber, I.T.
登録日2007-01-08
公開日2007-02-13
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Crystal Structure of the Geobacillus stearothermophilus Carboxylesterase Est55 and Its Activation of Prodrug CPT-11.
J.Mol.Biol., 367, 2007
5BS4
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BU of 5bs4 by Molmil
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
5BRY
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BU of 5bry by Molmil
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
4NPU
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BU of 4npu by Molmil
Crystal Structure of HIV-1 Protease Multiple Mutant P51
分子名称: Protease
著者Zhang, Y, Weber, I.T.
登録日2013-11-22
公開日2014-10-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Structures of darunavir-resistant HIV-1 protease mutant reveal atypical binding of darunavir to wide open flaps.
Acs Chem.Biol., 9, 2014
5DGW
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BU of 5dgw by Molmil
Crystal Structure of HIV-1 Protease Inhibitor GRL-105-11A Containing Substituted fused-Tetrahydropyranyl Tetrahydrofuran as P2-Ligand
分子名称: (3R,3aS,4S,7aS)-3-(ethylamino)hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, Pol protein, ...
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 (1.62 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
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
4NPT
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Crystal Structure of HIV-1 Protease Multiple Mutant P51 Complexed with Darunavir
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, GLYCEROL, Protease
著者Zhang, Y, Weber, I.T.
登録日2013-11-22
公開日2014-10-08
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Structures of darunavir-resistant HIV-1 protease mutant reveal atypical binding of darunavir to wide open flaps.
Acs Chem.Biol., 9, 2014
4MJW
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BU of 4mjw by Molmil
Crystal Structure of Choline Oxidase in Complex with the Reaction Product Glycine Betaine
分子名称: ACETATE ION, Choline oxidase, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Wang, Y.-F, Salvi, F, Gadda, G, Weber, I.T.
登録日2013-09-04
公開日2014-02-12
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structure of choline oxidase in complex with the reaction product glycine betaine.
Acta Crystallogr.,Sect.D, 70, 2014
4Q4K
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Crystal structure of nitronate monooxygenase from Pseudomonas aeruginosa PAO1
分子名称: FLAVIN MONONUCLEOTIDE, Nitronate Monooxygenase
著者Salvi, F, Agniswamy, J, Gadda, G, Weber, I.T.
登録日2014-04-14
公開日2014-07-16
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献The Combined Structural and Kinetic Characterization of a Bacterial Nitronate Monooxygenase from Pseudomonas aeruginosa PAO1 Establishes NMO Class I and II.
J.Biol.Chem., 289, 2014
7N6T
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BU of 7n6t by Molmil
Crystal structure of inhibitor-free HIV-1 PRS17 revertant mutant PRS17 V48G
分子名称: Protease
著者Burnaman, S.H, Wang, Y.-F, Weber, I.T.
登録日2021-06-09
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.32 Å)
主引用文献Revertant mutation V48G alters conformational dynamics of highly drug resistant HIV protease PRS17.
J.Mol.Graph.Model., 108, 2021
7N6V
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Crystal structure of HIV-1 Protease multiple mutants PRS17 with Revertant mutation V48G bound to inhibitor Amprenavir
分子名称: GLYCEROL, Protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER
著者Burnaman, S.H, Wang, Y.-F, Weber, I.T.
登録日2021-06-09
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Revertant mutation V48G alters conformational dynamics of highly drug resistant HIV protease PRS17.
J.Mol.Graph.Model., 108, 2021
7N6X
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BU of 7n6x by Molmil
Crystal structure of HIV-1 Protease multiple mutants PRS17 bound to inhibitor Amprenavir
分子名称: Protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER
著者Burnaman, S.H, Wang, Y.-F, Weber, I.T.
登録日2021-06-09
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Revertant mutation V48G alters conformational dynamics of highly drug resistant HIV protease PRS17.
J.Mol.Graph.Model., 108, 2021
7MYY
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Crystal Structure of HIV-1 PRS17 with GRL-142
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, CHLORIDE ION, GLYCEROL, ...
著者Agniswamy, J, Weber, I.T.
登録日2021-05-22
公開日2021-07-28
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献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
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Crystal Structure of HIV-1 PRS17 with GRL-44-10A
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2021-05-21
公開日2021-07-28
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献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
3OXC
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Wild Type HIV-1 Protease with Antiviral Drug Saquinavir
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, FORMIC ACID, Protease, ...
著者Kovalevsky, A.Y, Wang, Y.-F, Tie, Y, Weber, I.T.
登録日2010-09-21
公開日2010-11-10
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.16 Å)
主引用文献Atomic resolution crystal structures of HIV-1 protease and mutants V82A and I84V with saquinavir
Proteins, 67, 2007

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