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6HWT
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BU of 6hwt by Molmil
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
3NKU
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BU of 3nku by Molmil
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
3NKV
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BU of 3nkv by Molmil
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
6HWV
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BU of 6hwv by Molmil
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
6HWU
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BU of 6hwu by Molmil
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
8C6P
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BU of 8c6p by Molmil
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
8C6Q
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BU of 8c6q by Molmil
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
8C71
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BU of 8c71 by Molmil
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
8C72
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BU of 8c72 by Molmil
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
8C70
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BU of 8c70 by Molmil
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
8C74
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BU of 8c74 by Molmil
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
8C6S
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BU of 8c6s by Molmil
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
8C6T
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BU of 8c6t by Molmil
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
7B85
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BU of 7b85 by Molmil
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
6TFV
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BU of 6tfv by Molmil
Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18b
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Epidermal growth factor receptor, ...
Authors:Niggenaber, J, Mueller, M.P, Rauh, D.
Deposit date:2019-11-14
Release date:2020-09-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
6TG1
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BU of 6tg1 by Molmil
Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21b
Descriptor: 1,2-ETHANEDIOL, Epidermal growth factor receptor, SODIUM ION, ...
Authors:Niggenaber, J, Mueller, M.P, Rauh, D.
Deposit date:2019-11-14
Release date:2020-09-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
6TFU
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BU of 6tfu by Molmil
Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 14d
Descriptor: Epidermal growth factor receptor, SULFATE ION, ~{N}-[3-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
Authors:Niggenaber, J, Mueller, M.P, Rauh, D.
Deposit date:2019-11-14
Release date:2020-09-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
6TG0
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BU of 6tg0 by Molmil
Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 21a
Descriptor: 1,2-ETHANEDIOL, Epidermal growth factor receptor, SULFATE ION, ...
Authors:Niggenaber, J, Mueller, M.P, Rauh, D.
Deposit date:2019-11-14
Release date:2020-09-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
6TFW
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BU of 6tfw by Molmil
Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18d
Descriptor: CHLORIDE ION, Epidermal growth factor receptor, MAGNESIUM ION, ...
Authors:Niggenaber, J, Mueller, M.P, Rauh, D.
Deposit date:2019-11-14
Release date:2020-09-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
6TFY
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BU of 6tfy by Molmil
Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 18c
Descriptor: Epidermal growth factor receptor, SULFATE ION, ~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(3-oxidanylpropoxy)phenyl]propanamide
Authors:Niggenaber, J, Mueller, M.P, Rauh, D.
Deposit date:2019-11-14
Release date:2020-09-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
6TFZ
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BU of 6tfz by Molmil
Crystal Structure of EGFR T790M/V948R in Complex with Covalent Pyrrolopyrimidine 19
Descriptor: 1,2-ETHANEDIOL, Epidermal growth factor receptor, SULFATE ION, ...
Authors:Niggenaber, J, Mueller, M.P, Rauh, D.
Deposit date:2019-11-14
Release date:2020-09-30
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Targeting Her2-insYVMA with Covalent Inhibitors-A Focused Compound Screening and Structure-Based Design Approach.
J.Med.Chem., 63, 2020
6Z4B
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BU of 6z4b by Molmil
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
6Z4D
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BU of 6z4d by Molmil
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
7A2A
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BU of 7a2a by Molmil
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
7A6I
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BU of 7a6i by Molmil
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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