8OFW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ofw by Molmil](/molmil-images/mine/8ofw) | |
8RAK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8rak by Molmil](/molmil-images/mine/8rak) | |
7Z6C
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7z6c by Molmil](/molmil-images/mine/7z6c) | Crystal structure of human Dihydroorotate Dehydrogenase in complex with the inhibitor 2-Hydroxy-N-(2-ispropyl-5-methyl-4-phenoxyphenyl)pyrazolo[1,5-a]pyridine-3-carboxamide. | 分子名称: | ACETATE ION, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | 著者 | Alberti, M, Lolli, M.L, Boschi, D, Sainas, S, Rizzi, M, Ferraris, D.M, Miggiano, R. | 登録日 | 2022-03-11 | 公開日 | 2022-10-12 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Targeting Acute Myelogenous Leukemia Using Potent Human Dihydroorotate Dehydrogenase Inhibitors Based on the 2-Hydroxypyrazolo[1,5- a ]pyridine Scaffold: SAR of the Aryloxyaryl Moiety. J.Med.Chem., 65, 2022
|
|
4FS3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fs3 by Molmil](/molmil-images/mine/4fs3) | Crystal structure of Staphylococcus aureus enoyl-ACP reductase in complex with NADP and AFN-1252 | 分子名称: | Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI, N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide, [[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate | 著者 | Kaplan, N, Yethon, J, Bardouniotis, E, Thalakada, R, Albert, M, Awrey, D.E, Romanov, V, Dorsey, M, Ramnauth, J, Clarke, T.E, Schmid, M.B, Berman, J, Pauls, H.W. | 登録日 | 2012-06-26 | 公開日 | 2012-09-19 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Mode of Action, In Vitro Activity, and In Vivo Efficacy of AFN-1252, a Selective Antistaphylococcal FabI Inhibitor. Antimicrob.Agents Chemother., 56, 2012
|
|
1FHZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1fhz by Molmil](/molmil-images/mine/1fhz) | PSORALEN CROSS-LINKED D(CCGGTACCGG) FORMS HOLLIDAY JUNCTION | 分子名称: | 4'-HYDROXYMETHYL-4,5',8-TRIMETHYLPSORALEN, DNA (5'-D(*CP*CP*GP*GP*TP*AP*CP*CP*GP*G)-3') | 著者 | Eichman, B.F, Mooers, B.H.M, Alberti, M, Hearst, J.E, Ho, P.S. | 登録日 | 2000-08-02 | 公開日 | 2001-04-21 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | The crystal structures of psoralen cross-linked DNAs: drug-dependent formation of Holliday junctions. J.Mol.Biol., 308, 2001
|
|
1FHY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1fhy by Molmil](/molmil-images/mine/1fhy) | PSORALEN CROSS-LINKED D(CCGCTAGCGG) FORMS HOLLIDAY JUNCTION | 分子名称: | 4'-HYDROXYMETHYL-4,5',8-TRIMETHYLPSORALEN, CALCIUM ION, DNA (5'-D(*CP*CP*GP*CP*TP*AP*GP*CP*GP*G)-3') | 著者 | Eichman, B.F, Mooers, B.H.M, Alberti, M, Hearst, J.E, Ho, P.S. | 登録日 | 2000-08-02 | 公開日 | 2001-04-21 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | The crystal structures of psoralen cross-linked DNAs: drug-dependent formation of Holliday junctions. J.Mol.Biol., 308, 2001
|
|
5CVS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5cvs by Molmil](/molmil-images/mine/5cvs) | GlgE isoform 1 from Streptomyces coelicolor E423A mutant soaked in maltoheptaose | 分子名称: | Alpha-1,4-glucan:maltose-1-phosphate maltosyltransferase 1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | 著者 | Rashid, A.M, Syson, K, Koliwer-Brandl, H, van de Weerd, R, Stevenson, C.E.M, Batey, S.F.D, Miah, F, Alber, M, Ioerger, T.R, Chandra, G, Appelmelk, B.J, Nartowski, K.P, Khimyak, Y.Z, Lawson, D.M, Jacobs, W.R, Geurtsen, J, Kalscheuer, R, Bornemann, S. | 登録日 | 2015-07-27 | 公開日 | 2016-08-17 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Ligand-bound structures and site-directed mutagenesis identify the acceptor and secondary binding sites of Streptomyces coelicolor maltosyltransferase GlgE. J.Biol.Chem., 291, 2016
|
|
6SIU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6siu by Molmil](/molmil-images/mine/6siu) | Crystal structure of IbpAFic2 covalently tethered to Cdc42 | 分子名称: | Cell division control protein 42 homolog, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Gulen, B, Roselin, M, Albers, M, Hedberg, C, Itzen, A, Pogenberg, V. | 登録日 | 2019-08-12 | 公開日 | 2020-03-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.49 Å) | 主引用文献 | Identification of targets of AMPylating Fic enzymes by co-substrate-mediated covalent capture. Nat.Chem., 12, 2020
|
|
6NAD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6nad by Molmil](/molmil-images/mine/6nad) | |
6VSW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vsw by Molmil](/molmil-images/mine/6vsw) | Optimization and biological evaluation of thiazole-bis-amide inverse agonists of RORgt | 分子名称: | 5-(2,3-dichloro-4-{[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl}phenyl)-4-(4-fluoropiperidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide, RAR-related orphan receptor C | 著者 | Spurlino, J, Milligan, C. | 登録日 | 2020-02-12 | 公開日 | 2020-05-13 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (3.202 Å) | 主引用文献 | Optimization and biological evaluation of thiazole-bis-amide inverse agonists of ROR gamma t. Bioorg.Med.Chem.Lett., 30, 2020
|
|
6CVH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cvh by Molmil](/molmil-images/mine/6cvh) | |
8GD7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8gd7 by Molmil](/molmil-images/mine/8gd7) | Loop Deleted DNA Polymerase Theta Polymerase Domain in Complex with Double Strand DNA Overhang and Inhibitor | 分子名称: | 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, 2-(3-methyl-2-oxoimidazolidin-1-yl)-4,6-bis(trifluoromethyl)phenyl (4-fluorophenyl)methylcarbamate, DNA Primer, ... | 著者 | Fried, W.A, Chen, X.S, Li, S.X. | 登録日 | 2023-03-03 | 公開日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (3.24 Å) | 主引用文献 | Discovery of a small-molecule inhibitor that traps Pol theta on DNA and synergizes with PARP inhibitors. Nat Commun, 15, 2024
|
|
7O2I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7o2i by Molmil](/molmil-images/mine/7o2i) | METTL3-METTL14 heterodimer bound to the SAM competitive small molecule inhibitor STM2457 | 分子名称: | DIMETHYL SULFOXIDE, N6-adenosine-methyltransferase catalytic subunit, N6-adenosine-methyltransferase non-catalytic subunit, ... | 著者 | Pilka, E.S, Blackaby, W, Hardick, D, Harper, C, Hewstone, D, Ridgill, M, Rotty, B, Rausch, O. | 登録日 | 2021-03-30 | 公開日 | 2021-04-14 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Small-molecule inhibition of METTL3 as a strategy against myeloid leukaemia. Nature, 593, 2021
|
|
4L52
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4l52 by Molmil](/molmil-images/mine/4l52) | Crystal Structure of 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethan-1-one bound to TAK1-TAB1 | 分子名称: | 1-(4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)furo[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}piperidin-1-yl)ethanone, Mitogen-activated protein kinase kinase kinase 7, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera | 著者 | Wang, J, Hornberger, K.R, Crew, A.P, Jestel, A, Maskos, K, Moertl, M. | 登録日 | 2013-06-10 | 公開日 | 2013-07-03 | 最終更新日 | 2017-11-15 | 実験手法 | X-RAY DIFFRACTION (2.54 Å) | 主引用文献 | Discovery and optimization of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4L3P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4l3p by Molmil](/molmil-images/mine/4l3p) | Crystal Structure of 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine bound to TAK1-TAB1 | 分子名称: | 2-(1-benzothiophen-7-yl)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]furo[2,3-c]pyridin-7-amine, Mitogen-activated protein kinase kinase kinase 7, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera | 著者 | Wang, J, Hornberger, K.R, Crew, A.P, Steinbacher, S, Maskos, K, Moertl, M. | 登録日 | 2013-06-06 | 公開日 | 2013-06-19 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.68 Å) | 主引用文献 | Discovery and optimization of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1. Bioorg.Med.Chem.Lett., 23, 2013
|
|
4L53
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4l53 by Molmil](/molmil-images/mine/4l53) | Crystal Structure of (1R,4R)-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexan-1-ol bound to TAK1-TAB1 | 分子名称: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase kinase kinase 7, TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 chimera, ... | 著者 | Wang, J, Hornberger, K.R, Crew, A.P, Jestel, A, Maskos, K, Moertl, M. | 登録日 | 2013-06-10 | 公開日 | 2013-07-03 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | Discovery of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1: Optimization of kinase selectivity and pharmacokinetics. Bioorg.Med.Chem.Lett., 23, 2013
|
|