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PDB: 82 件
2IDW
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BU of 2idw by Molmil
Crystal structure analysis of HIV-1 protease mutant V82A with a potent non-peptide inhibitor (UIC-94017)
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, ACETIC ACID, CHLORIDE ION, ...
著者Tie, Y, Boross, P.I, Wang, Y.F, Gaddis, L, Manna, D, Hussain, A.K, Leshchenko, S, Ghosh, A.K, Louis, J.M, Harrison, R.W, Weber, I.T.
登録日2006-09-15
公開日2006-10-03
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献High Resolution Crystal Structures of HIV-1 Protease with a Potent Non-Peptide Inhibitor (Uic-94017) Active Against Multi-Drug-Resistant Clinical Strains.
J.Mol.Biol., 338, 2004
5KAO
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BU of 5kao by Molmil
Crystal structure of wild type HIV-1 protease in complex with GRL-10413
分子名称: [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},3~{R})-1-(3-chloranyl-4-methoxy-phenyl)-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-oxidanyl-butan-2-yl]carbamate, protease
著者Yedidi, R.S, Delino, N.S, Das, D, Kaufman, J.D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H.
登録日2016-06-01
公開日2016-08-31
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献A Modified P1 Moiety Enhances In Vitro Antiviral Activity against Various Multidrug-Resistant HIV-1 Variants and In Vitro Central Nervous System Penetration Properties of a Novel Nonpeptidic Protease Inhibitor, GRL-10413.
Antimicrob.Agents Chemother., 60, 2016
4NJT
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Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex 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, Protease
著者Yedidi, R.S, Garimella, H, Chang, S.B, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H.
登録日2013-11-11
公開日2014-04-02
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献A Conserved Hydrogen-Bonding Network of P2 bis-Tetrahydrofuran-Containing HIV-1 Protease Inhibitors (PIs) with a Protease Active-Site Amino Acid Backbone Aids in Their Activity against PI-Resistant HIV.
Antimicrob.Agents Chemother., 58, 2014
4NJS
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Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL008
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease
著者Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H.
登録日2013-11-11
公開日2014-04-02
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献A Conserved Hydrogen-Bonding Network of P2 bis-Tetrahydrofuran-Containing HIV-1 Protease Inhibitors (PIs) with a Protease Active-Site Amino Acid Backbone Aids in Their Activity against PI-Resistant HIV.
Antimicrob.Agents Chemother., 58, 2014
6UJ0
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BU of 6uj0 by Molmil
Unbound BACE2 mutant structure
分子名称: Beta-secretase 2, unidentified polypeptide
著者Yen, Y.C, Ghosh, A.K, Mesecar, A.D.
登録日2019-10-01
公開日2020-10-07
最終更新日2024-10-23
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献A Structure-Based Discovery Platform for BACE2 and the Development of Selective BACE Inhibitors.
Acs Chem Neurosci, 12, 2021
6UWC
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BU of 6uwc by Molmil
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-08613
分子名称: (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease
著者Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H.
登録日2019-11-05
公開日2020-11-18
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Fluorine Modifications Contribute to Potent Antiviral Activity against Highly Drug-Resistant HIV-1 and Favorable Blood-Brain Barrier Penetration Property of Novel Central Nervous System-Targeting HIV-1 Protease Inhibitors In Vitro.
Antimicrob.Agents Chemother., 66, 2022
6UWB
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X-ray crystal structure of wild type HIV-1 protease in complex with GRL-08513
分子名称: (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate, Protease
著者Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H.
登録日2019-11-05
公開日2020-11-18
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Fluorine Modifications Contribute to Potent Antiviral Activity against Highly Drug-Resistant HIV-1 and Favorable Blood-Brain Barrier Penetration Property of Novel Central Nervous System-Targeting HIV-1 Protease Inhibitors In Vitro.
Antimicrob.Agents Chemother., 66, 2022
4RVI
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BU of 4rvi by Molmil
Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL0519
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, HIV-1 protease
著者Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H.
登録日2014-11-26
公開日2016-05-04
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Enhanced antiviral activity by the P2-tris-tetrahydrofuran moiety of GRL-0519, a novel nonpeptidic HIV-1 protease inhibitor (PI), against multi-PI-resistant and highly darunavir-resistant strains of HIV-1
To be Published
4RVX
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Crystal structure of multidrug-resistant clinical isolate A02 HIV-1 protease in complex with non-peptidic inhibitor, GRL079
分子名称: (4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide, HIV-1 Protease
著者Yedidi, R.S, Garimella, H, Kaufman, J.D, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H.
登録日2014-11-28
公開日2016-05-04
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.955 Å)
主引用文献Enhanced antiviral activity by the P2-tris-tetrahydrofuran moiety of GRL-0519, a novel nonpeptidic HIV-1 protease inhibitor (PI), against multi-PI-resistant and highly darunavir-resistant strains of HIV-1.
To be Published
6UJ1
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BU of 6uj1 by Molmil
BACE2 mutant in complex with a macrocyclic compound
分子名称: (3S)-3-hydroxy-N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, Beta-secretase 2
著者Yen, Y.C, Ghosh, A.K, Mesecar, A.D.
登録日2019-10-02
公開日2020-10-07
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (3.03 Å)
主引用文献A Structure-Based Discovery Platform for BACE2 and the Development of Selective BACE Inhibitors.
Acs Chem Neurosci, 12, 2021
2P4J
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BU of 2p4j by Molmil
Crystal structure of beta-secretase bond to an inhibitor with Isophthalamide Derivatives at P2-P3
分子名称: Beta-secretase 1, N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE
著者Hong, L, Ghosh, A.K, Tang, J.
登録日2007-03-12
公開日2007-07-24
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Design, synthesis, and X-ray structure of potent memapsin 2 (beta-secretase) inhibitors with isophthalamide derivatives as the P2-P3-ligands.
J.Med.Chem., 50, 2007
4I8W
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BU of 4i8w by Molmil
Crystal structure of wild type HIV-1 protease in complex with non-peptidic inhibitor, GRL007
分子名称: 4-{[(2R,3S)-3-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-2-hydroxy-4-phenylbutyl](2-methylpropyl)sulfamoyl}benzoic acid, Protease
著者Yedidi, R.S, Palmer, I, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H.
登録日2012-12-04
公開日2013-07-24
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献P2' benzene carboxylic acid moiety is associated with decrease in cellular uptake: evaluation of novel non-peptidic HIV-1 protease inhibitors containing P2 bis-tetrahydrofuran moiety.
Antimicrob.Agents Chemother., 57, 2013
4I8Z
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BU of 4i8z by Molmil
Crystal structure of wild type HIV-1 protease in complex with non-peptidic inhibitor, GRL008
分子名称: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-carbamoylphenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, Protease
著者Yedidi, R.S, Palmer, I, Das, D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H.
登録日2012-12-04
公開日2013-07-24
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献P2' benzene carboxylic acid moiety is associated with decrease in cellular uptake: evaluation of novel non-peptidic HIV-1 protease inhibitors containing P2 bis-tetrahydrofuran moiety.
Antimicrob.Agents Chemother., 57, 2013
2QCI
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HIV-1 Protease mutant D30N with potent Antiviral inhibitor GRL-98065
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, ACETATE ION, CHLORIDE ION, ...
著者Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T.
登録日2007-06-19
公開日2008-04-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease.
J.Med.Chem., 50, 2007
2QD8
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HIV-1 Protease Mutant I84V with potent Antiviral inhibitor GRL-98065
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, ACETATE ION, CHLORIDE ION, ...
著者Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T.
登録日2007-06-20
公開日2008-04-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease.
J.Med.Chem., 50, 2007
2VKM
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BU of 2vkm by Molmil
Crystal structure of GRL-8234 bound to BACE (Beta-secretase)
分子名称: BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
著者Hong, L, Tang, J, Ghosh, A.K.
登録日2007-12-04
公開日2008-12-16
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Potent Memapsin 2 (Beta-Secretase) Inhibitors: Design, Synthesis, Protein-Ligand X-Ray Structure, and in Vivo Evaluation.
Bioorg.Med.Chem.Lett., 18, 2008
2QD7
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BU of 2qd7 by Molmil
HIV-1 Protease Mutant V82A with potent Antiviral inhibitor GRL-98065
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T.
登録日2007-06-20
公開日2008-04-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.11 Å)
主引用文献Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease.
J.Med.Chem., 50, 2007
2QD6
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HIV-1 Protease Mutant I50V with potent Antiviral inhibitor GRL-98065
分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, ACETATE ION, CHLORIDE ION, ...
著者Wang, Y.F, Tie, Y, Boross, P.I, Tozser, J, Ghosh, A.K, Harrison, R.W, Weber, I.T.
登録日2007-06-20
公開日2008-04-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease.
J.Med.Chem., 50, 2007
6D0D
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BU of 6d0d by Molmil
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-087-13
分子名称: (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate, Protease
著者Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H.
登録日2018-04-10
公開日2019-05-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Novel Central Nervous System (CNS)-Targeting Protease Inhibitors for Drug-Resistant HIV Infection and HIV-Associated CNS Complications.
Antimicrob.Agents Chemother., 63, 2019
6D0E
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BU of 6d0e by Molmil
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-084-13
分子名称: (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate, Protease
著者Yedidi, R.S, Hayashi, H, Ghosh, A.K, Mitsuya, H.
登録日2018-04-10
公開日2019-05-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Novel Central Nervous System (CNS)-Targeting Protease Inhibitors for Drug-Resistant HIV Infection and HIV-Associated CNS Complications.
Antimicrob.Agents Chemother., 63, 2019
5COK
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BU of 5cok by Molmil
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-0476
分子名称: (3aS,4S,7aR)-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, HIV-1 protease
著者Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H.
登録日2015-07-20
公開日2016-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.801 Å)
主引用文献C-5-Modified Tetrahydropyrano-Tetrahydofuran-Derived Protease Inhibitors (PIs) Exert Potent Inhibition of the Replication of HIV-1 Variants Highly Resistant to Various PIs, including Darunavir.
J.Virol., 90, 2015
5COP
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BU of 5cop by Molmil
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-097
分子名称: (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-(4-methoxyphenyl)butan-2-yl]carbamate, HIV-1 protease
著者Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H.
登録日2015-07-20
公開日2016-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献C-5-Modified Tetrahydropyrano-Tetrahydofuran-Derived Protease Inhibitors (PIs) Exert Potent Inhibition of the Replication of HIV-1 Variants Highly Resistant to Various PIs, including Darunavir.
J.Virol., 90, 2015
5CON
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X-ray crystal structure of wild type HIV-1 protease in complex with GRL-015
分子名称: (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, HIV-1 protease
著者Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H.
登録日2015-07-20
公開日2016-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献C-5-Modified Tetrahydropyrano-Tetrahydofuran-Derived Protease Inhibitors (PIs) Exert Potent Inhibition of the Replication of HIV-1 Variants Highly Resistant to Various PIs, including Darunavir.
J.Virol., 90, 2015
5COO
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BU of 5coo by Molmil
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-085
分子名称: (3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate, HIV-1 protease
著者Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H.
登録日2015-07-20
公開日2016-01-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献C-5-Modified Tetrahydropyrano-Tetrahydofuran-Derived Protease Inhibitors (PIs) Exert Potent Inhibition of the Replication of HIV-1 Variants Highly Resistant to Various PIs, including Darunavir.
J.Virol., 90, 2015
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

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