4PHH
| Crystal structure of Ypt7 covalently modified with GNP | 分子名称: | 5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-N-[3-(propanoylamino)propyl]guanosine, CHLORIDE ION, GTP-binding protein YPT7, ... | 著者 | Wiegandt, D, Vieweg, S, Hofmann, F, Koch, D, Wu, Y, Itzen, A, Mueller, M.P, Goody, R.S. | 登録日 | 2014-05-06 | 公開日 | 2014-05-28 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Locking GTPases covalently in their functional states. Nat Commun, 6, 2015
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3J8A
| Structure of the F-actin-tropomyosin complex | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, Actin, alpha skeletal muscle, ... | 著者 | von der Ecken, J, Mueller, M, Lehman, W, Manstein, J.M, Penczek, A.P, Raunser, S. | 登録日 | 2014-10-08 | 公開日 | 2014-12-10 | 最終更新日 | 2018-07-18 | 実験手法 | ELECTRON MICROSCOPY (3.7 Å) | 主引用文献 | Structure of the F-actin--tropomyosin complex. Nature, 519, 2015
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8C71
| Pyrrolidine fragment 5b bound to endothiapepsin | 分子名称: | (3~{R},4~{R})-4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)pyrrolidin-3-ol, Endothiapepsin, GLYCEROL | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | 登録日 | 2023-01-12 | 公開日 | 2023-05-24 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8C72
| Pyrrolidine fragment 10b bound to endothiapepsin | 分子名称: | (3~{S},4~{S})-4-(4-pyridin-2-yl-1,2,3-triazol-1-yl)piperidin-3-ol, Endothiapepsin, GLYCEROL | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | 登録日 | 2023-01-12 | 公開日 | 2023-05-24 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8C6T
| Fragment screening hit IV bound to endothiapepsin | 分子名称: | 1-[3,5-bis(chloranyl)phenoxy]propan-2-amine, Endothiapepsin, GLYCEROL | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | 登録日 | 2023-01-12 | 公開日 | 2023-05-24 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8C74
| Pyrrolidine fragment 10d bound to endothiapepsin | 分子名称: | (3~{R},4~{R})-4-[4-[(4-azanylphenoxy)methyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol, Endothiapepsin, GLYCEROL | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | 登録日 | 2023-01-12 | 公開日 | 2023-05-24 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8C6P
| Fragment screening hit I bound to endothiapepsin | 分子名称: | 4-[(2-azanyl-4-methyl-1,3-thiazol-5-yl)methyl]benzenecarbonitrile, Endothiapepsin, GLYCEROL | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | 登録日 | 2023-01-12 | 公開日 | 2023-05-24 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8C6S
| Fragment screening hit III bound to endothiapepsin | 分子名称: | 4-(1,4-diazepan-1-ylsulfonyl)isoquinoline, Endothiapepsin, GLYCEROL | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | 登録日 | 2023-01-12 | 公開日 | 2023-05-24 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8C6Q
| Fragment screening hit II bound to endothiapepsin | 分子名称: | 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline, Endothiapepsin, GLYCEROL | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | 登録日 | 2023-01-12 | 公開日 | 2023-05-24 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8C70
| Pyrrolidine fragment 1 bound to endothiapepsin | 分子名称: | (3~{R},4~{R})-4-[4-[(5-bromanylpyridin-3-yl)oxymethyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol, Endothiapepsin | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | 登録日 | 2023-01-12 | 公開日 | 2023-05-24 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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7NH5
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7NH4
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6GN1
| Crystal Structure of Glycogen synthase kinase-3 beta (GSK3B) in Complex with PIK-75 | 分子名称: | CHLORIDE ION, Glycogen synthase kinase-3 beta, ~{N}-[(~{E})-(6-bromanylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-~{N},2-dimethyl-5-nitro-benzenesulfonamide | 著者 | Tesch, R, Becker, C, Mueller, M.P, Sant'Anna, C.M.R, Fraga, C.A.M, Rauh, D. | 登録日 | 2018-05-29 | 公開日 | 2018-06-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | An Unusual Intramolecular Halogen Bond Guides Conformational Selection. Angew. Chem. Int. Ed. Engl., 57, 2018
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4PHG
| Crystal structure of Ypt7 covalently modified with GTP | 分子名称: | GTP-binding protein YPT7, MAGNESIUM ION, N-[3-(propanoylamino)propyl]guanosine 5'-(tetrahydrogen triphosphate), ... | 著者 | Koch, D, Wiegandt, D, Vieweg, S, Hofmann, F, Wu, Y, Itzen, A, Mueller, M.P, Goody, R.S. | 登録日 | 2014-05-06 | 公開日 | 2014-05-28 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Locking GTPases covalently in their functional states. Nat Commun, 6, 2015
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4PHF
| Crystal structure of Ypt7 covalently modified with GDP | 分子名称: | GTP-binding protein YPT7, MAGNESIUM ION, N-[3-(propanoylamino)propyl]guanosine 5'-(trihydrogen diphosphate), ... | 著者 | Vieweg, S, Wiegandt, D, Hofmann, F, Koch, D, Wu, Y, Itzen, A, Mueller, M.P, Goody, R.S. | 登録日 | 2014-05-06 | 公開日 | 2014-05-28 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Locking GTPases covalently in their functional states. Nat Commun, 6, 2015
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6S8A
| Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19h | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide | 著者 | Niggenaber, J, Mueller, M.P, Rauh, D. | 登録日 | 2019-07-09 | 公開日 | 2019-10-16 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S. Chem Sci, 10, 2019
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7ZYQ
| Crystal Structure of EGFR-T790M/V948R in Complex with Reversible Aminopyrimidine 13 | 分子名称: | CHLORIDE ION, Epidermal growth factor receptor, SODIUM ION, ... | 著者 | Niggenaber, J, Mueller, M.P, Rauh, D. | 登録日 | 2022-05-25 | 公開日 | 2023-05-03 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines. Acs Med.Chem.Lett., 14, 2023
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6Z4B
| Crystal Structure of EGFR-T790M/V948R in Complex with Osimertinib and EAI045 | 分子名称: | (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, SULFATE ION, ... | 著者 | Niggenaber, J, Mueller, M.P, Rauh, D. | 登録日 | 2020-05-25 | 公開日 | 2020-11-11 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Complex Crystal Structures of EGFR with Third-Generation Kinase Inhibitors and Simultaneously Bound Allosteric Ligands. Acs Med.Chem.Lett., 11, 2020
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6HHF
| Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor Borussertib | 分子名称: | Borussertib, RAC-alpha serine/threonine-protein kinase | 著者 | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | 登録日 | 2018-08-28 | 公開日 | 2019-03-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Preclinical Efficacy of Covalent-Allosteric AKT Inhibitor Borussertib in Combination with Trametinib inKRAS-Mutant Pancreatic and Colorectal Cancer. Cancer Res., 79, 2019
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5N65
| Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9h | 分子名称: | 2-phenyl-~{N}4-(2-thiophen-2-ylethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | 著者 | Buehrmann, M, Mueller, M.P, Wiedemann, B, Rauh, D. | 登録日 | 2017-02-14 | 公開日 | 2017-09-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK. PLoS ONE, 12, 2017
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5N64
| Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9g | 分子名称: | 2-phenyl-~{N}4-(thiophen-2-ylmethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | 著者 | Buehrmann, M, Mueller, M.P, Wiedemann, B, Rauh, D. | 登録日 | 2017-02-14 | 公開日 | 2017-09-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK. PLoS ONE, 12, 2017
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5N66
| Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9j | 分子名称: | 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA, Mitogen-activated protein kinase 14, ~{N}4-[[4-(cyclopropylmethyl)furan-2-yl]methyl]-2-phenyl-quinazoline-4,7-diamine | 著者 | Buehrmann, M, Mueller, M.P, Wiedemann, B, Rauh, D. | 登録日 | 2017-02-14 | 公開日 | 2017-09-20 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK. PLoS ONE, 12, 2017
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7ZYN
| Crystal Structure of EGFR-T790M/C797S in Complex with WZ4002 | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, N-{3-[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}prop-2-enamide | 著者 | Niggenaber, J, Kleinboelting, S, Mueller, M.P, Rauh, D. | 登録日 | 2022-05-25 | 公開日 | 2023-05-03 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines. Acs Med.Chem.Lett., 14, 2023
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7ZYM
| Crystal Structure of EGFR-T790M/C797S in Complex with Brigatinib | 分子名称: | 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine, Epidermal growth factor receptor | 著者 | Niggenaber, J, Kleinboelting, S, Mueller, M.P, Rauh, D. | 登録日 | 2022-05-25 | 公開日 | 2023-05-03 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines. Acs Med.Chem.Lett., 14, 2023
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7ZYP
| Crystal Structure of EGFR-T790M/C797S in Complex with Reversible Aminopyrimidine 9 | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, propan-2-yl 2-[[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | 著者 | Niggenaber, J, Kleinboelting, S, Mueller, M.P, Rauh, D. | 登録日 | 2022-05-25 | 公開日 | 2023-05-03 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Addressing the Osimertinib Resistance Mutation EGFR-L858R/C797S with Reversible Aminopyrimidines. Acs Med.Chem.Lett., 14, 2023
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