6HWV
| Crystal structure of p38alpha in complex with a photoswitchable 2-Azoimidazol-based Inhibitor (compound 3) | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Mueller, M.P, Rauh, D. | Deposit date: | 2018-10-15 | Release date: | 2019-04-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach. Photochem. Photobiol. Sci., 18, 2019
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6HWU
| Crystal structure of p38alpha in complex with a photoswitchable 2-Azothiazol-based Inhibitor (compound 2) | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Mueller, M.P, Rauh, D. | Deposit date: | 2018-10-15 | Release date: | 2019-04-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach. Photochem. Photobiol. Sci., 18, 2019
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3NKU
| Crystal structure of the N-terminal domain of DrrA/SidM from Legionella pneumophila | Descriptor: | DI(HYDROXYETHYL)ETHER, DrrA, TRIETHYLENE GLYCOL | Authors: | Mueller, M.P, Peters, H, Blankenfeldt, W, Goody, R.S, Itzen, A. | Deposit date: | 2010-06-21 | Release date: | 2010-08-04 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Legionella effector protein DrrA AMPylates the membrane traffic regulator Rab1b. Science, 329, 2010
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6HWT
| Crystal structure of p38alpha in complex with a reduced photoswitchable 2-Azothiazol-based Inhibitor (compound 31) | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-(2-phenylhydrazinyl)-1,3-thiazol-5-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Mueller, M.P, Rauh, D. | Deposit date: | 2018-10-15 | Release date: | 2019-04-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach. Photochem. Photobiol. Sci., 18, 2019
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3NKV
| Crystal structure of Rab1b covalently modified with AMP at Y77 | Descriptor: | ADENOSINE MONOPHOSPHATE, BARIUM ION, MAGNESIUM ION, ... | Authors: | Mueller, M.P, Peters, H, Blankenfeldt, W, Goody, R.S, Itzen, A. | Deposit date: | 2010-06-21 | Release date: | 2010-08-04 | Last modified: | 2017-08-23 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Legionella effector protein DrrA AMPylates the membrane traffic regulator Rab1b. Science, 329, 2010
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7OK3
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7OK4
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8C72
| Pyrrolidine fragment 10b bound to endothiapepsin | Descriptor: | (3~{S},4~{S})-4-(4-pyridin-2-yl-1,2,3-triazol-1-yl)piperidin-3-ol, Endothiapepsin, GLYCEROL | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2023-01-12 | Release date: | 2023-05-24 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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8C71
| Pyrrolidine fragment 5b bound to endothiapepsin | Descriptor: | (3~{R},4~{R})-4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)pyrrolidin-3-ol, Endothiapepsin, GLYCEROL | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2023-01-12 | Release date: | 2023-05-24 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | 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 | Descriptor: | (3~{R},4~{R})-4-[4-[(4-azanylphenoxy)methyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol, Endothiapepsin, GLYCEROL | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2023-01-12 | Release date: | 2023-05-24 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | 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 | Descriptor: | 4-[(2-azanyl-4-methyl-1,3-thiazol-5-yl)methyl]benzenecarbonitrile, Endothiapepsin, GLYCEROL | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2023-01-12 | Release date: | 2023-05-24 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | 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 | Descriptor: | 1-[3,5-bis(chloranyl)phenoxy]propan-2-amine, Endothiapepsin, GLYCEROL | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2023-01-12 | Release date: | 2023-05-24 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | 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 | Descriptor: | 4-(1,4-diazepan-1-ylsulfonyl)isoquinoline, Endothiapepsin, GLYCEROL | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2023-01-12 | Release date: | 2023-05-24 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | 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 | Descriptor: | 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline, Endothiapepsin, GLYCEROL | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2023-01-12 | Release date: | 2023-05-24 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | 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 | Descriptor: | (3~{R},4~{R})-4-[4-[(5-bromanylpyridin-3-yl)oxymethyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol, Endothiapepsin | Authors: | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | Deposit date: | 2023-01-12 | Release date: | 2023-05-24 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66, 2023
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6Z4B
| Crystal Structure of EGFR-T790M/V948R in Complex with Osimertinib and EAI045 | Descriptor: | (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, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2020-05-25 | Release date: | 2020-11-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | 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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6Z4D
| Crystal Structure of EGFR-T790M/V948R in Complex with Mavelertinib and EAI001 | Descriptor: | (2R)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2020-05-25 | Release date: | 2020-11-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 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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5LPN
| Structure of human Rab10 in complex with the bMERB domain of Mical-1 | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, Protein-methionine sulfoxide oxidase MICAL1, ... | Authors: | Rai, A, Oprisko, A, Campos, J, Fu, Y, Friese, T, Itzen, A, Goody, R.S, Mueller, M.P, Gazdag, E.M. | Deposit date: | 2016-08-14 | Release date: | 2016-08-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | bMERB domains are bivalent Rab8 family effectors evolved by gene duplication. Elife, 5, 2016
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7A2A
| Crystal Structure of EGFR-T790M/V948R in Complex with Spebrutinib and EAI001 | Descriptor: | (2R)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide, CHLORIDE ION, Epidermal growth factor receptor, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2020-08-17 | Release date: | 2020-11-11 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 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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7A6I
| Crystal Structure of EGFR-T790M/V948R in Complex with LDC8201 | Descriptor: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2020-08-25 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors. J.Med.Chem., 65, 2022
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7A6J
| Crystal Structure of EGFR-T790M/V948R in Complex with Poziotinib | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one, Epidermal growth factor receptor, ... | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2020-08-25 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors. J.Med.Chem., 65, 2022
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7A6K
| Crystal Structure of EGFR-T790M/V948R in Complex with TAK-788 | Descriptor: | Epidermal growth factor receptor, SULFATE ION, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2020-08-25 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors. J.Med.Chem., 65, 2022
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7B85
| Crystal Structure of EGFR-WT in Complex with TAK-788 | Descriptor: | 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 | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | Deposit date: | 2020-12-12 | Release date: | 2022-02-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors. J.Med.Chem., 65, 2022
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5O74
| Crystal structure of human Rab1b covalently bound to the GEF domain of DrrA/SidM from Legionella pneumophila in the presence of GDP | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Multifunctional virulence effector protein DrrA, Ras-related protein Rab-1B | Authors: | Cigler, M, Mueller, T, Horn-Ghetko, D, von Wrisberg, M.K, Fottner, M, Goody, R.S, Itzen, A, Mueller, M.P, Lang, K. | Deposit date: | 2017-06-08 | Release date: | 2017-10-11 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Proximity-Triggered Covalent Stabilization of Low-Affinity Protein Complexes In Vitro and In Vivo. Angew. Chem. Int. Ed. Engl., 56, 2017
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8PQC
| c-KIT kinase domain in complex with avapritinib derivative 9 | Descriptor: | (1~{S})-~{N}-ethyl-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine, Mast/stem cell growth factor receptor Kit | Authors: | Teuber, A, Kleinboelting, S.B, Mueller, M.P, Rauh, D. | Deposit date: | 2023-07-11 | Release date: | 2023-12-27 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. Nat Commun, 15, 2024
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