9ARQ
 
 | | Crystal structure of SARS-CoV-2 main protease (authentic protein) in complex with an inhibitor TKB-245 | | 分子名称: | (1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | 著者 | Bulut, H, Hattori, S, Hayashi, H, Hasegawa, K, Li, M, Wlodawer, A, Tamamura, H, Mitsuya, H. | | 登録日 | 2024-02-23 | | 公開日 | 2024-04-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural and virologic mechanism of emergence of main protease inhibitor-resistance in SARS-CoV-2 as selected with main protease inhibitors
To Be Published
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2XZG
 | | Clathrin Terminal Domain Complexed with Pitstop 1 | | 分子名称: | 2-(4-AMINOBENZYL)-1,3-DIOXO-2,3-DIHYDRO-1H-BENZO[DE]ISOQUINOLINE-5-SULFONATE, ACETATE ION, CLATHRIN HEAVY CHAIN 1, ... | | 著者 | Bulut, H, Von Kleist, L, Saenger, W, Haucke, V. | | 登録日 | 2010-11-25 | | 公開日 | 2011-08-17 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Role of the Clathrin Terminal Domain in Regulating Coated Pit Dynamics Revealed by Small Molecule Inhibition.
Cell(Cambridge,Mass.), 146, 2011
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6MCR
 | | 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
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6MCS
 | | 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
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8IVJ
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7UE1
 | | 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
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9CTX
 | | X-ray crystal structure of multi-drug resistant HIV-1 protease (P51) 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, GLYCEROL, Protease | | 著者 | Hayashi, H, Yedidi, R, Bulut, H, Das, D, Mitsuya, H. | | 登録日 | 2024-07-25 | | 公開日 | 2024-08-07 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Secondary amino-acid substitutions contribute to the emergence of HIV protease inhibitor resistance as directly as primary amino-acid substitutions.
To Be Published
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8HTY
 | | Candida boidinii Formate Dehydrogenase Crystal Structure at 1.4 Angstrom Resolution | | 分子名称: | Formate dehydrogenase, SULFATE ION | | 著者 | Gul, M, Yuksel, B, Bulut, H, DeMirci, H. | | 登録日 | 2022-12-22 | | 公開日 | 2023-01-18 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Structural analysis of wild-type and Val120Thr mutant Candida boidinii formate dehydrogenase by X-ray crystallography.
Acta Crystallogr D Struct Biol, 79, 2023
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6E4L
 | | The structure of the N-terminal domain of human clathrin heavy chain 1 (nTD) in complex with ES9 | | 分子名称: | 1,2-ETHANEDIOL, 5-bromo-N-(4-nitrophenyl)thiophene-2-sulfonamide, ACETATE ION, ... | | 著者 | Dejonghe, W, Sharma, I, Denoo, B, Munck, S.D, Bulut, H, Mylle, E, Vasileva, M, Lu, Q, Savatin, D.V, Mishev, K, Nerinckx, W, Staes, A, Drozdzecki, A, Audenaert, D, Madder, A, Friml, J, Damme, D.V, Gevaert, K, Haucke, V, Savvides, S, Winne, J, Russinova, E. | | 登録日 | 2018-07-17 | | 公開日 | 2019-04-24 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Disruption of endocytosis through chemical inhibition of clathrin heavy chain function.
Nat.Chem.Biol., 15, 2019
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5VC1
 | | Crystal structure of L-selectin lectin/EGF domains | | 分子名称: | CALCIUM ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | 著者 | Wedepohl, S, Dernedde, J, Vahedi-Faridi, A, Tauber, R, Saenger, W, Bulut, H. | | 登録日 | 2017-03-30 | | 公開日 | 2017-06-14 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Reducing Macro- and Microheterogeneity of N-Glycans Enables the Crystal Structure of the Lectin and EGF-Like Domains of Human L-Selectin To Be Solved at 1.9 angstrom Resolution.
Chembiochem, 18, 2017
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3K02
 | | Crystal structures of the GacH receptor of Streptomyces glaucescens GLA.O in the unliganded form and in complex with acarbose and an acarbose homolog. Comparison with acarbose-loaded maltose binding protein of Salmonella typhimurium. | | 分子名称: | 4,6-dideoxy-4-{[(1S,2R,3R,4S,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-allopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose, Acarbose/maltose binding protein GacH, SULFATE ION | | 著者 | Vahedi-Faridi, A, Licht, A, Bulut, H, Schneider, E. | | 登録日 | 2009-09-24 | | 公開日 | 2010-02-16 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Crystal Structures of the Solute Receptor GacH of Streptomyces glaucescens in Complex with Acarbose and an Acarbose Homolog: Comparison with the Acarbose-Loaded Maltose-Binding Protein of Salmonella typhimurium.
J.Mol.Biol., 397, 2010
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3K00
 | | Crystal structures of the GacH receptor of Streptomyces glaucescens GLA.O in the unliganded form and in complex with acarbose and an acarbose homolog. Comparison with acarbose-loaded maltose binding protein of Salmonella typhimurium. | | 分子名称: | Acarbose/maltose binding protein GacH, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | 著者 | Vahedi-Faridi, A, Licht, A, Bulut, H, Schneider, E. | | 登録日 | 2009-09-24 | | 公開日 | 2010-02-16 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Crystal Structures of the Solute Receptor GacH of Streptomyces glaucescens in Complex with Acarbose and an Acarbose Homolog: Comparison with the Acarbose-Loaded Maltose-Binding Protein of Salmonella typhimurium.
J.Mol.Biol., 397, 2010
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3JZJ
 | | Crystal structures of the GacH receptor of Streptomyces glaucescens GLA.O in the unliganded form and in complex with acarbose and an acarbose homolog. Comparison with acarbose-loaded maltose binding protein of Salmonella typhimurium. | | 分子名称: | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, Acarbose/maltose binding protein GacH, SULFATE ION | | 著者 | Vahedi-Faridi, A, Licht, A, Bulut, H, Schneider, E. | | 登録日 | 2009-09-23 | | 公開日 | 2010-02-16 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Crystal Structures of the Solute Receptor GacH of Streptomyces glaucescens in Complex with Acarbose and an Acarbose Homolog: Comparison with the Acarbose-Loaded Maltose-Binding Protein of Salmonella typhimurium.
J.Mol.Biol., 397, 2010
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3K01
 | | Crystal structures of the GacH receptor of Streptomyces glaucescens GLA.O in the unliganded form and in complex with acarbose and an acarbose homolog. Comparison with acarbose-loaded maltose binding protein of Salmonella typhimurium. | | 分子名称: | Acarbose/maltose binding protein GacH, SULFATE ION | | 著者 | Vahedi-Faridi, A, Licht, A, Bulut, H, Schneider, E. | | 登録日 | 2009-09-24 | | 公開日 | 2010-02-16 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Crystal Structures of the Solute Receptor GacH of Streptomyces glaucescens in Complex with Acarbose and an Acarbose Homolog: Comparison with the Acarbose-Loaded Maltose-Binding Protein of Salmonella typhimurium.
J.Mol.Biol., 397, 2010
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3JYR
 | | Crystal structures of the GacH receptor of Streptomyces glaucescens GLA.O in the unliganded form and in complex with acarbose and an acarbose homolog. Comparison with acarbose-loaded maltose binding protein of Salmonella typhimurium. | | 分子名称: | 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, Maltose-binding periplasmic protein | | 著者 | Vahedi-Faridi, A, Licht, A, Bulut, H, Schneider, E. | | 登録日 | 2009-09-22 | | 公開日 | 2010-02-16 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Crystal Structures of the Solute Receptor GacH of Streptomyces glaucescens in Complex with Acarbose and an Acarbose Homolog: Comparison with the Acarbose-Loaded Maltose-Binding Protein of Salmonella typhimurium.
J.Mol.Biol., 397, 2010
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3OO9
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3OOA
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3OO7
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3OO8
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3OO6
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8IQ7
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5KAO
 | | 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
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5TYR
 | | 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
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5TYS
 | | 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
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5ULT
 | | HIV-1 wild Type protease with GRL-100-13A (a Crown-like Oxotricyclic Core as the P2-Ligand with the sulfonamide isostere as the P2' group) | | 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, CHLORIDE ION, Protease, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | 登録日 | 2017-01-25 | | 公開日 | 2017-05-03 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | | 主引用文献 | Design and Development of Highly Potent HIV-1 Protease Inhibitors with a Crown-Like Oxotricyclic Core as the P2-Ligand To Combat Multidrug-Resistant HIV Variants.
J. Med. Chem., 60, 2017
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