5A5Z
| Approved Drugs Containing Thiols as Inhibitors of Metallo-beta- lactamases: Strategy To Combat Multidrug-Resistant Bacteria | 分子名称: | BETA-LACTAMASE NDM-1, TIOPRONIN, ZINC ION | 著者 | Klingler, F.M, Wichelhaus, T.A, Frank, D, Cuesta-Bernal, J, El-Delik, J, Mueller, H.F, Sjuts, H, Goettig, S, Koenigs, A, Pogoryelov, D, Proschak, E. | 登録日 | 2015-06-23 | 公開日 | 2015-07-08 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Approved Drugs Containing Thiols as Inhibitors of Metallo-beta-lactamases: Strategy To Combat Multidrug-Resistant Bacteria. J. Med. Chem., 58, 2015
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5O7N
| Beta-lactamase VIM-2 in complex with (2R)-1-(2-Benzyl-3-mercaptopropanoyl)piperidine-2-carboxylic acid | 分子名称: | (2~{R})-1-[(2~{S})-2-(phenylmethyl)-3-sulfanyl-propanoyl]piperidine-2-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase VIM-2, ... | 著者 | Buettner, D, Kramer, J.S, Pogoryelov, D, Proschak, E. | 登録日 | 2017-06-09 | 公開日 | 2018-06-20 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Challenges in the Development of a Thiol-Based Broad-Spectrum Inhibitor for Metallo-beta-Lactamases. Acs Infect Dis., 4, 2018
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8UPV
| Structure of SARS-Cov2 3CLPro in complex with Compound 33 | 分子名称: | 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | 著者 | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | 登録日 | 2023-10-23 | 公開日 | 2024-03-06 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | 主引用文献 | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
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8UPS
| Structure of SARS-Cov2 3CLPro in complex with Compound 5 | 分子名称: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, PHOSPHATE ION | 著者 | Wu, Y, Qiang, D, Zhuang, N, Krishnamurthy, H, Klein, D.J. | 登録日 | 2023-10-23 | 公開日 | 2024-03-06 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | 主引用文献 | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
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8UPW
| Structure of SARS-Cov2 3CLPro in complex with Compound 34 | 分子名称: | 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | 著者 | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | 登録日 | 2023-10-23 | 公開日 | 2024-03-06 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | 主引用文献 | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
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8UTE
| Structure of SARS-Cov2 3CLPro in complex with Compound 27 | 分子名称: | 1,2-ETHANEDIOL, 3C-like proteinase nsp5, methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate | 著者 | Krishnamurthy, H, Zhuang, N, Qiang, D, Wu, Y, Klein, D.J. | 登録日 | 2023-10-31 | 公開日 | 2024-03-06 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Invention of MK-7845, a SARS-CoV-2 3CL Protease Inhibitor Employing a Novel Difluorinated Glutamine Mimic. J.Med.Chem., 67, 2024
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5MWA
| human sEH Phosphatase in complex with 3-4-3,4-dichlorophenyl-5-phenyl-1,3-oxazol-2-yl-benzoic-acid | 分子名称: | 3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]benzoic acid, Bifunctional epoxide hydrolase 2, MAGNESIUM ION | 著者 | Kramer, J.S, Pogoryelov, D, Sorrell, F.J, Fox, N, Chaikuad, A, Knapp, S, Proschak, E. | 登録日 | 2017-01-18 | 公開日 | 2018-02-28 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Discovery of first in vivo active inhibitors of soluble epoxide hydrolase (sEH) phosphatase domain. J.Med.Chem., 2019
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7S25
| ROCK1 IN COMPLEX WITH LIGAND G4998 | 分子名称: | 2-[3-(methoxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide, CHLORIDE ION, Rho-associated protein kinase 1 | 著者 | Ganichkin, O, Harris, S.F, Steinbacher, S. | 登録日 | 2021-09-03 | 公開日 | 2022-10-05 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.337 Å) | 主引用文献 | Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors. Nat Commun, 13, 2022
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7S26
| ROCK1 IN COMPLEX WITH LIGAND G5018 | 分子名称: | 2-[methyl(phenyl)amino]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Rho-associated protein kinase 1 | 著者 | Ganichkin, O, Harris, S.F, Steinbacher, S. | 登録日 | 2021-09-03 | 公開日 | 2022-10-05 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.744 Å) | 主引用文献 | Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors. Nat Commun, 13, 2022
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5NBK
| NDM-1 metallo-beta-lactamase: a parsimonious interpretation of the diffraction data | 分子名称: | CHLORIDE ION, HEXAETHYLENE GLYCOL, Metallo-beta-lactamase type 2, ... | 著者 | Raczynska, J.E, Shabalin, I.G, Jaskolski, M, Minor, W, Wlodawer, A. | 登録日 | 2017-03-02 | 公開日 | 2018-10-03 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | A close look onto structural models and primary ligands of metallo-beta-lactamases. Drug Resist. Updat., 40, 2018
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