4AQP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4aqp by Molmil](/molmil-images/mine/4aqp) | The structure of the AXH domain of ataxin-1. | 分子名称: | ATAXIN-1, DI(HYDROXYETHYL)ETHER, SODIUM ION | 著者 | Rees, M, Chen, Y.W, de Chiara, C, Pastore, A. | 登録日 | 2012-04-19 | 公開日 | 2013-03-27 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.452 Å) | 主引用文献 | Self-Assembly and Conformational Heterogeneity of the Axh Domain of Ataxin-1: An Unusual Example of a Chameleon Fold Biophys.J., 104, 2013
|
|
4APT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4apt by Molmil](/molmil-images/mine/4apt) | The structure of the AXH domain of ataxin-1. | 分子名称: | ATAXIN-1, SODIUM ION | 著者 | Rees, M, Chen, Y.W, de Chiara, C, Pastore, A. | 登録日 | 2012-04-05 | 公開日 | 2013-03-27 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Self-Assembly and Conformational Heterogeneity of the Axh Domain of Ataxin-1: An Unusual Example of a Chameleon Fold Biophys.J., 104, 2013
|
|
6T5J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6t5j by Molmil](/molmil-images/mine/6t5j) | Structure of NUDT15 in complex with inhibitor TH1760 | 分子名称: | 6-[4-(1~{H}-indol-5-ylcarbonyl)piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one, CHLORIDE ION, MAGNESIUM ION, ... | 著者 | Carter, M, Rehling, D, Desroses, M, Zhang, S.M, Hagenkort, A, Valerie, N.C.K, Helleday, T, Stenmark, P. | 登録日 | 2019-10-16 | 公開日 | 2020-07-29 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Development of a chemical probe against NUDT15. Nat.Chem.Biol., 16, 2020
|
|
4JLR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4jlr by Molmil](/molmil-images/mine/4jlr) | Crystal structure of a designed Respiratory Syncytial Virus Immunogen in complex with Motavizumab | 分子名称: | Motavizumab Fab heavy chain, Motavizumab Fab light chain, PENTAETHYLENE GLYCOL, ... | 著者 | Rupert, P.B, Correia, B, Schief, W, Strong, R.K. | 登録日 | 2013-03-12 | 公開日 | 2014-02-05 | 最終更新日 | 2014-12-17 | 実験手法 | X-RAY DIFFRACTION (2.71 Å) | 主引用文献 | Proof of principle for epitope-focused vaccine design. Nature, 507, 2014
|
|
6TET
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tet by Molmil](/molmil-images/mine/6tet) | The structure of CYP121 in complex with inhibitor L21 | 分子名称: | 1,2-ETHANEDIOL, 1-[(~{E})-3-[4-(4-fluorophenyl)phenyl]prop-2-enyl]imidazole, Mycocyclosin synthase, ... | 著者 | Adam, S, Koehnke, J. | 登録日 | 2019-11-12 | 公開日 | 2021-05-26 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.49986887 Å) | 主引用文献 | Structure-Activity Relationship and Mode-Of-Action Studies Highlight 1-(4-Biphenylylmethyl)-1H-imidazole-Derived Small Molecules as Potent CYP121 Inhibitors. Chemmedchem, 16, 2021
|
|
6TEV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tev by Molmil](/molmil-images/mine/6tev) | The structure of CYP121 in complex with inhibitor L44 | 分子名称: | 1,2-ETHANEDIOL, 1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole, Mycocyclosin synthase, ... | 著者 | Adam, S, Koehnke, J. | 登録日 | 2019-11-12 | 公開日 | 2021-05-26 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.70001268 Å) | 主引用文献 | Structure-Activity Relationship and Mode-Of-Action Studies Highlight 1-(4-Biphenylylmethyl)-1H-imidazole-Derived Small Molecules as Potent CYP121 Inhibitors. Chemmedchem, 16, 2021
|
|
6TE7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6te7 by Molmil](/molmil-images/mine/6te7) | The structure of CYP121 in complex with inhibitor S2 | 分子名称: | 1,2-ETHANEDIOL, 2-chloranyl-4-[4-[(1~{R})-1-imidazol-1-ylprop-2-enyl]phenyl]phenol, Mycocyclosin synthase, ... | 著者 | Adam, S, Koehnke, J. | 登録日 | 2019-11-11 | 公開日 | 2021-05-26 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.50001824 Å) | 主引用文献 | Structure-Activity Relationship and Mode-Of-Action Studies Highlight 1-(4-Biphenylylmethyl)-1H-imidazole-Derived Small Molecules as Potent CYP121 Inhibitors. Chemmedchem, 16, 2021
|
|
6TVG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6tvg by Molmil](/molmil-images/mine/6tvg) | |
7B85
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7b85 by Molmil](/molmil-images/mine/7b85) | Crystal Structure of EGFR-WT in Complex with TAK-788 | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | 著者 | Niggenaber, J, Mueller, M.P, Rauh, D. | 登録日 | 2020-12-12 | 公開日 | 2022-02-23 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors. J.Med.Chem., 65, 2022
|
|
5J20
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5j20 by Molmil](/molmil-images/mine/5j20) | HSP90 in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide | 分子名称: | 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide, Heat shock protein HSP 90-alpha | 著者 | Amaral, M, Matias, P. | 登録日 | 2016-03-29 | 公開日 | 2017-12-06 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
|
|
5J6L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5j6l by Molmil](/molmil-images/mine/5j6l) | Crystal Structure of Hsp90-alpha N-domain in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-benzamide | 分子名称: | Heat shock protein HSP 90-alpha, N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide | 著者 | Amaral, M, Matias, P. | 登録日 | 2016-04-05 | 公開日 | 2017-12-06 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
|
|
5J2V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5j2v by Molmil](/molmil-images/mine/5j2v) | |
5J64
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5j64 by Molmil](/molmil-images/mine/5j64) | Crystal Structure of Hsp90-alpha N-domain in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one | 分子名称: | 5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one, Heat shock protein HSP 90-alpha | 著者 | Amaral, M, Matias, P. | 登録日 | 2016-04-04 | 公開日 | 2017-12-06 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
|
|
5J86
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5j86 by Molmil](/molmil-images/mine/5j86) | Crystal Structure of Hsp90-alpha N-domain in complex with 2,4-Dihydroxy-N-methyl-5-(5-oxo-4-o-tolyl-4,5-dihydro-1H-[1,2,4]triazol-3-yl)-N-thiophen-2-ylmethyl-benzamide | 分子名称: | 2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(thiophen-2-yl)methyl]benzamide, Heat shock protein HSP 90-alpha | 著者 | Amaral, M, Matias, P. | 登録日 | 2016-04-07 | 公開日 | 2017-12-06 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | 主引用文献 | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
|
|
7Z3U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7z3u by Molmil](/molmil-images/mine/7z3u) | Crystal structure of SARS-CoV-2 Main Protease after incubation with Sulfo-Calpeptin | 分子名称: | 3C-like proteinase nsp5, CHLORIDE ION, Calpeptin, ... | 著者 | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | 登録日 | 2022-03-02 | 公開日 | 2023-03-22 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections. Commun Biol, 6, 2023
|
|
7Z58
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7z58 by Molmil](/molmil-images/mine/7z58) | Crystal structure of human Cathepsin L in complex with covalently bound Calpeptin | 分子名称: | 1,2-ETHANEDIOL, Calpeptin, Cathepsin L, ... | 著者 | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | 登録日 | 2022-03-08 | 公開日 | 2023-03-22 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections. Commun Biol, 6, 2023
|
|
7Z3T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7z3t by Molmil](/molmil-images/mine/7z3t) | Crystal structure of apo human Cathepsin L | 分子名称: | 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | 著者 | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | 登録日 | 2022-03-02 | 公開日 | 2023-03-22 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections. Commun Biol, 6, 2023
|
|
5J2X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5j2x by Molmil](/molmil-images/mine/5j2x) | Crystal Structure of Hsp90-alpha N-domain in complex with 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one | 分子名称: | 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one, Heat shock protein HSP 90-alpha | 著者 | Amaral, M, Matias, P. | 登録日 | 2016-03-30 | 公開日 | 2017-12-06 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | 主引用文献 | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
|
|
5J6M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5j6m by Molmil](/molmil-images/mine/5j6m) | Crystal Structure of Hsp90-alpha N-domain L107 mutant in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide | 分子名称: | 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide, Heat shock protein HSP 90-alpha | 著者 | Amaral, M, Matias, P. | 登録日 | 2016-04-05 | 公開日 | 2017-12-06 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | 主引用文献 | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
|
|
5J8M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5j8m by Molmil](/molmil-images/mine/5j8m) | Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one | 分子名称: | 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one, Heat shock protein HSP 90-alpha | 著者 | Amaral, M, Matias, P. | 登録日 | 2016-04-08 | 公開日 | 2017-12-06 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
|
|
5J8U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5j8u by Molmil](/molmil-images/mine/5j8u) | Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one | 分子名称: | 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one, Heat shock protein HSP 90-alpha | 著者 | Amaral, M, Matias, P. | 登録日 | 2016-04-08 | 公開日 | 2017-12-06 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun, 8, 2017
|
|
7ZUN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7zun by Molmil](/molmil-images/mine/7zun) | Crystal structure of PIM1 in complex with a Pyrrolo-Pyrazinone compound | 分子名称: | (4~{S})-4-(2-azanylethyl)-6-phenyl-7-[3-(trifluoromethyloxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-ol, Isoform 2 of Serine/threonine-protein kinase pim-1 | 著者 | Casale, E. | 登録日 | 2022-05-12 | 公開日 | 2022-10-05 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Stereoselective synthesis of 3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one derivatives as PIM kinase inhibitors inspired from marine alkaloids. Chirality, 34, 2022
|
|
8A53
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a53 by Molmil](/molmil-images/mine/8a53) | Crystal structure of AtMCA-IIf C147A (metacaspase 9) from Arabidopsis thaliana | 分子名称: | Metacaspase-9, NITRATE ION | 著者 | Sabljic, I, Stael, S, Stahlberg, J, Bozhkov, P. | 登録日 | 2022-06-14 | 公開日 | 2023-05-31 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Structure-function study of a Ca 2+ -independent metacaspase involved in lateral root emergence. Proc.Natl.Acad.Sci.USA, 120, 2023
|
|
8SK5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8sk5 by Molmil](/molmil-images/mine/8sk5) | Crystal structure of the SARS-CoV-2 neutralizing VHH 7A9 bound to the spike receptor binding domain | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, anti-SARS-CoV-2 receptor binding domain VHH | 著者 | Noland, C.L, Pande, K, Zhang, L, Zhou, H, Galli, J, Eddins, M, Gomez-Llorente, Y. | 登録日 | 2023-04-18 | 公開日 | 2023-08-16 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.011 Å) | 主引用文献 | Discovery and multimerization of cross-reactive single-domain antibodies against SARS-like viruses to enhance potency and address emerging SARS-CoV-2 variants. Sci Rep, 13, 2023
|
|
4DFL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dfl by Molmil](/molmil-images/mine/4dfl) | Crystal structure of spleen tyrosine kinase complexed with a sulfonamidopyrazine piperidine inhibitor | 分子名称: | 1,2-ETHANEDIOL, 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide, SULFATE ION, ... | 著者 | Lopez, M, Segarra, V, Vidal, B, Wenzkowski, C, Jestel, A, Krapp, S, Blaesse, M, Nagel, S, Schreiner, P. | 登録日 | 2012-01-24 | 公開日 | 2012-04-25 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | Pyrazine-based Syk kinase inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
|
|