8U0Q
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![BU of 8u0q by Molmil](/molmil-images/mine/8u0q) | Co-crystal structure of optimized analog TDI-13537 provided new insights into the potency determinants of the sulfonamide inhibitor series | 分子名称: | Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | 著者 | Dementiev, A.A, Michino, M, Vendome, J, Ginn, J, Bryk, R, Olland, A. | 登録日 | 2023-08-29 | 公開日 | 2024-01-03 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors. Acs Bio Med Chem Au, 3, 2023
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7KMY
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![BU of 7kmy by Molmil](/molmil-images/mine/7kmy) | Structure of Mtb Lpd bound to 010705 | 分子名称: | Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | 著者 | Lima, C.D. | 登録日 | 2020-11-03 | 公開日 | 2021-01-27 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | 主引用文献 | Whole Cell Active Inhibitors of Mycobacterial Lipoamide Dehydrogenase Afford Selectivity over the Human Enzyme through Tight Binding Interactions. Acs Infect Dis., 7, 2021
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3NDM
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8CT4
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![BU of 8ct4 by Molmil](/molmil-images/mine/8ct4) | Cryo-EM structure of Mtb Lpd bound to inhibitor complex with 2-((2-cyano-N,5-dimethyl-1H-indole)-7-sulfonamido)-N-(4-(oxetan-3-yl)-3,4-dihydro-2H-benzo[b] [1,4]oxazin-7-yl)acetamide | 分子名称: | Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, N~2~-(2-cyano-5-methyl-1H-indole-7-sulfonyl)-N~2~-methyl-N-[4-(oxetan-3-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]glycinamide | 著者 | Kochanczyk, T, Arango, N, Lima, C.D. | 登録日 | 2022-05-13 | 公開日 | 2022-05-25 | 最終更新日 | 2024-06-12 | 実験手法 | ELECTRON MICROSCOPY (2.17 Å) | 主引用文献 | Cryo-EM structure of Mtb Lpd bound to the inhibitor 2-((2-cyano-N,5-dimethyl-1H-indole)-7-sulfonamido)-N-(4-(oxetan-3-yl)-3,4-dihydro-2H-benzo[b] [1,4]oxazin-7-yl)acetamide at 2.17 Angstrom resolution Not published
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5WNE
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5WNG
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5WNH
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5WNF
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![BU of 5wnf by Molmil](/molmil-images/mine/5wnf) | X-RAY CO-STRUCTURE OF RHO-ASSOCIATED PROTEIN KINASE (ROCK1) WITH A HIGHLY SELECTIVE INHIBITOR | 分子名称: | 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)-1H-1,2,3-triazole-4-carboxamide, GLYCEROL, Rho-associated protein kinase 1 | 著者 | Li, X. | 登録日 | 2017-07-31 | 公開日 | 2018-08-01 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Novel mechanism of Rho kinase selectivity: beyond the ATP pocket To Be Published
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6WNK
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![BU of 6wnk by Molmil](/molmil-images/mine/6wnk) | Macrocyclic peptides TDI5575 that selectively inhibit the Mycobacterium tuberculosis proteasome | 分子名称: | (12S,15S)-N-[(2-fluorophenyl)methyl]-10,13-dioxo-12-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}-2-oxa-11,14-diazatricyclo[15.2.2.1~3,7~]docosa-1(19),3(22),4,6,17,20-hexaene-15-carboxamide, CITRIC ACID, DIMETHYLFORMAMIDE, ... | 著者 | Hsu, H.C, Li, H. | 登録日 | 2020-04-22 | 公開日 | 2021-04-28 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | 主引用文献 | Macrocyclic Peptides that Selectively Inhibit the Mycobacterium tuberculosis Proteasome. J.Med.Chem., 64, 2021
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8PFI
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![BU of 8pfi by Molmil](/molmil-images/mine/8pfi) | Crystal structure of human TLR8 in complex with compound 34 | 分子名称: | (3~{S})-~{N}-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]morpholine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Toll-like receptor 8, ... | 著者 | Faller, M, Zink, F. | 登録日 | 2023-06-16 | 公開日 | 2023-08-16 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.785 Å) | 主引用文献 | Discovery of the TLR7/8 Antagonist MHV370 for Treatment of Systemic Autoimmune Diseases. Acs Med.Chem.Lett., 14, 2023
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