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PDB: 173 件
7L1A
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BU of 7l1a by Molmil
Human Methionine Adenosyltransferase 2A bound to Methylthioadenosine and inhibitor, di-imido triphosphate (PNPNP)
分子名称: 5'-DEOXY-5'-METHYLTHIOADENOSINE, ALANINE, MAGNESIUM ION, ...
著者Niland, C.N, Fedorov, E, Schramm, V.L, Ghosh, A.
登録日2020-12-14
公開日2021-03-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Mechanism and Inhibition of Human Methionine Adenosyltransferase 2A.
Biochemistry, 60, 2021
2FGL
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BU of 2fgl by Molmil
An alkali thermostable F/10 xylanase from alkalophilic Bacillus sp. NG-27
分子名称: MAGNESIUM ION, alkaline thermostable endoxylanase, alpha-D-xylopyranose, ...
著者Ramakumar, S, Manikandan, K, Bhardwaj, A, Reddy, V.S, Lokanath, N.K, Ghosh, A.
登録日2005-12-22
公開日2006-09-26
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystal structures of native and xylosaccharide-bound alkali thermostable xylanase from an alkalophilic Bacillus sp. NG-27: structural insights into alkalophilicity and implications for adaptation to polyextreme conditions.
Protein Sci., 15, 2006
7UE1
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BU of 7ue1 by Molmil
HIV-1 Integrase Catalytic Core Domain Mutant (KGD) in Complex with Inhibitor 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, Integrase, SULFATE ION
著者Aoki, M, Aoki-Ogata, H, Bulut, H, Hayashi, H, Davis, D, Hasegawa, K, Yarchoan, R, Ghosh, A.K, Pau, A.K, Mitsuya, H.
登録日2022-03-21
公開日2023-03-22
最終更新日2024-04-24
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献GRL-142 binds to and impairs HIV-1 integrase nuclear localization signal and potently suppresses highly INSTI-resistant HIV-1 variants.
Sci Adv, 9, 2023
6OGR
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BU of 6ogr by Molmil
X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in complex 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, 1,2-ETHANEDIOL, Protease
著者Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H.
登録日2019-04-03
公開日2020-04-08
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献Novel HIV-1 protease inhibitors, GRL-142 and its analogs, markedly adapt to the structural plasticity of HIV-1 protease and exerts extreme potency with high genetic barrier
To Be Published
6MCR
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BU of 6mcr by Molmil
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-001
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-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, 1,2-ETHANEDIOL, Protease
著者Bulut, H, Hayashi, H, Hattori, S.I, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H.
登録日2018-09-02
公開日2019-04-24
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Halogen Bond Interactions of Novel HIV-1 Protease Inhibitors (PI) (GRL-001-15 and GRL-003-15) with the Flap of Protease Are Critical for Their Potent Activity against Wild-Type HIV-1 and Multi-PI-Resistant Variants.
Antimicrob.Agents Chemother., 63, 2019
8V15
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Human SIRT3 bound to p53-AMC peptide, Carba-NAD, and Honokiol
分子名称: (1P)-3',5-di(prop-2-en-1-yl)[1,1'-biphenyl]-2,4'-diol, CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, GLN-PRO-LYS-FDL, ...
著者Chakrabarti, R, Ghosh, A, Guan, X, Upadhyay, A, Dumpati, R.K, Munshi, S, Roy, S, Chall, S, Rahnamoun, A, Reverdy, C, Errasti, G, Delacroix, T.
登録日2023-11-19
公開日2023-12-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Computationally Driven Discovery and Characterization of SIRT3 Activating Compounds that Fully Recover Catalytic Activity under NAD+ Depletion
biorxiv, 2023
8V2N
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Human SIRT3 co-crystallized with ligands, including p53-AMC peptide and Carba-NAD
分子名称: CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE, GLN-PRO-LYS-FDL, NAD-dependent protein deacetylase sirtuin-3, ...
著者Chakrabarti, R, Ghosh, A, Guan, X, Upadhyay, A, Dumpati, R.K, Munshi, S, Roy, S, Chall, S, Rahnamoun, A, Reverdy, C, Errasti, G, Delacroix, T.
登録日2023-11-23
公開日2023-12-06
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Computationally Driven Discovery and Characterization of SIRT3 Activating Compounds that Fully Recover Catalytic Activity under NAD+ Depletion
biorxiv, 2023
6UWB
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BU of 6uwb by Molmil
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
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
5TYR
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BU of 5tyr by Molmil
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-121
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]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease
著者Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H.
登録日2016-11-21
公開日2017-10-18
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献A novel central nervous system-penetrating protease inhibitor overcomes human immunodeficiency virus 1 resistance with unprecedented aM to pM potency.
Elife, 6, 2017
5TYS
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BU of 5tys by Molmil
X-ray crystal structure of wild type HIV-1 protease in complex 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, Protease
著者Yedidi, R.S, Hayashi, H, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H.
登録日2016-11-21
公開日2017-10-18
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.007 Å)
主引用文献A novel central nervous system-penetrating protease inhibitor overcomes human immunodeficiency virus 1 resistance with unprecedented aM to pM potency.
Elife, 6, 2017
3D1Z
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BU of 3d1z by Molmil
Crystal structure of HIV-1 mutant I54M 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, ACETIC ACID, CHLORIDE ION, ...
著者Liu, F, Kovalesky, A.Y, Tie, Y, Ghosh, A.K, Harrison, R.W, Weber, I.T.
登録日2008-05-07
公開日2008-05-27
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 flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir.
J.Mol.Biol., 381, 2008
4RUV
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BU of 4ruv by Molmil
Crystal structure of thioredoxin 2 from Staphylococcus aureus NCTC8325
分子名称: Thioredoxin
著者Bose, M, Biswas, R, Roychowdhury, A, Bhattacharyya, S, Ghosh, A.K, Das, A.K.
登録日2014-11-22
公開日2015-12-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Elucidation of the mechanism of disulfide exchange between staphylococcal thioredoxin2 and thioredoxin reductase2: A structural insight.
Biochimie, 160, 2019
5V4Y
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BU of 5v4y by Molmil
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-09510
分子名称: (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-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2017-03-11
公開日2017-09-13
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献GRL-09510, a Unique P2-Crown-Tetrahydrofuranylurethane -Containing HIV-1 Protease Inhibitor, Maintains Its Favorable Antiviral Activity against Highly-Drug-Resistant HIV-1 Variants in vitro.
Sci Rep, 7, 2017
6OGV
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BU of 6ogv by Molmil
X-ray crystal structure of darunavir-resistant HIV-1 protease (P30) in apo state
分子名称: Protease
著者Bulut, H, Hattori, S.I, Aoki-Ogata, H, Hayashi, H, Aoki, M, Ghosh, A.K, Mitsuya, H.
登録日2019-04-03
公開日2020-04-08
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Novel HIV-1 protease inhibitors, GRL-142 and its analogs, markedly adapt to the structural plasticity of HIV-1 protease and exerts extreme potency with high genetic barrier
To Be Published
4RVI
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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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BU of 4rvx by Molmil
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
3BT4
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BU of 3bt4 by Molmil
Crystal Structure Analysis of AmFPI-1, fungal protease inhibitor from Antheraea mylitta
分子名称: Fungal protease inhibitor-1, GLYCEROL
著者Roy, S, Aravind, P, Madhurantakam, C, Ghosh, A.K, Sankarananarayanan, R, Das, A.K.
登録日2007-12-27
公開日2008-12-30
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Crystal structure of a fungal protease inhibitor from Antheraea mylitta
J.Struct.Biol., 166, 2009
2XWX
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BU of 2xwx by Molmil
Vibrio cholerae colonization factor GbpA crystal structure
分子名称: GLCNAC-BINDING PROTEIN A
著者Wong, E, Vaaje-Kolstad, G, Ghosh, A, Guerrero, R.H, Konarev, P.V, Ibrahim, A.F.M, Svergun, D.I, Eijsink, V.G.H, Chatterjee, N.S, van Aalten, D.M.F.
登録日2010-11-06
公開日2011-11-16
最終更新日2015-04-15
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献The Vibrio Cholerae Colonization Factor Gbpa Possesses a Modular Structure that Governs Binding to Different Host Surfaces.
Plos Pathog., 8, 2012
6MCS
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BU of 6mcs by Molmil
X-ray crystal structure of wild type HIV-1 protease in complex with GRL-003
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-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, Protease
著者Bulut, H, Hayashi, H, Hattori, S.I, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H.
登録日2018-09-02
公開日2019-04-24
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.52 Å)
主引用文献Halogen Bond Interactions of Novel HIV-1 Protease Inhibitors (PI) (GRL-001-15 and GRL-003-15) with the Flap of Protease Are Critical for Their Potent Activity against Wild-Type HIV-1 and Multi-PI-Resistant Variants.
Antimicrob.Agents Chemother., 63, 2019
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2023-12-13
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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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
2QCI
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BU of 2qci by Molmil
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
2Z4O
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Wild Type HIV-1 Protease 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2023-11-01
実験手法X-RAY DIFFRACTION (1.6 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

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