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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
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
8PQK
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BU of 8pqk by Molmil
APO crystal structure of PDGFRA-T674I kinase domain
Descriptor: Platelet-derived growth factor receptor alpha
Authors:Teuber, A, Mueller, M.P, Rauh, D.
Deposit date:2023-07-11
Release date:2023-12-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
8PQF
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BU of 8pqf by Molmil
c-KIT kinase domain in complex with avapritinib derivative 12
Descriptor: Mast/stem cell growth factor receptor Kit, methyl ~{N}-[(1~{S})-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]ethyl]carbamate
Authors:Teuber, A, Mueller, M.P, Rauh, D.
Deposit date:2023-07-11
Release date:2023-12-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
8PQ9
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BU of 8pq9 by Molmil
c-KIT kinase domain in complex with avapritinib
Descriptor: (1~{S})-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, SULFATE ION
Authors:Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D.
Deposit date:2023-07-11
Release date:2023-12-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
8PQG
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BU of 8pqg by Molmil
c-KIT T670I mutated kinase domain in complex with avapritinib
Descriptor: (1~{S})-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, Mueller, M.P, Rauh, D.
Deposit date:2023-07-11
Release date:2023-12-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
8PQI
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BU of 8pqi by Molmil
PDGFRA T674I mutant 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, DI(HYDROXYETHYL)ETHER, Platelet-derived growth factor receptor alpha
Authors:Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D.
Deposit date:2023-07-11
Release date:2023-12-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
8PQJ
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BU of 8pqj by Molmil
PDGFRA wild-type kinase domain
Descriptor: Platelet-derived growth factor receptor alpha
Authors:Teuber, A, Mueller, M.P, Rauh, D.
Deposit date:2023-07-11
Release date:2023-12-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
8PQA
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BU of 8pqa by Molmil
c-KIT kinase domain in complex with avapritinib derivative 4
Descriptor: 6-(1-methylpyrazol-4-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazine, Mast/stem cell growth factor receptor Kit
Authors:Teuber, A, Mueller, M.P, Rauh, D.
Deposit date:2023-07-11
Release date:2023-12-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
8PQC
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BU of 8pqc by Molmil
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
8PQB
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BU of 8pqb by Molmil
c-KIT kinase domain in complex with avapritinib derivative 8
Descriptor: (1~{S})-1-(4-fluorophenyl)-~{N},~{N}-dimethyl-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, Niggenaber, J, Mueller, M.P, Rauh, D.
Deposit date:2023-07-11
Release date:2023-12-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
8PQE
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BU of 8pqe by Molmil
c-KIT kinase domain in complex with avapritinib derivative 11
Descriptor: 1,2-ETHANEDIOL, BROMIDE ION, CHLORIDE ION, ...
Authors:Teuber, A, Niggenaber, J, Mueller, M.P, Rauh, D.
Deposit date:2023-07-11
Release date:2023-12-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
8PQH
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BU of 8pqh by Molmil
PDGFRA T674I mutant kinase domain in complex with avapritinib
Descriptor: (1~{S})-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, DI(HYDROXYETHYL)ETHER, Platelet-derived growth factor receptor alpha
Authors:Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D.
Deposit date:2023-07-11
Release date:2023-12-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
8PQD
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BU of 8pqd by Molmil
c-KIT kinase domain in complex with avapritinib derivative 10
Descriptor: Mast/stem cell growth factor receptor Kit, ~{N}-[(1~{S})-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]ethyl]ethanamide
Authors:Teuber, A, Mueller, M.P, Rauh, D.
Deposit date:2023-07-11
Release date:2023-12-27
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
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
7A6J
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BU of 7a6j by Molmil
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
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
7A6K
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BU of 7a6k by Molmil
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
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
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
6S89
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BU of 6s89 by Molmil
Crystal Structure of EGFR-T790M/C797S in Complex with Covalent Pyrrolopyrimidine 19g
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
Authors:Niggenaber, J, Mueller, M.P, Rauh, D.
Deposit date:2019-07-09
Release date:2019-10-16
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.701 Å)
Cite:Inhibition of osimertinib-resistant epidermal growth factor receptor EGFR-T790M/C797S.
Chem Sci, 10, 2019

 

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