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7NH5
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BU of 7nh5 by Molmil
Co-Crystal Structure of Akt1 in Complex with Covalent-Allosteric Akt Inhibitor 6
分子名称: ACETATE ION, RAC-alpha serine/threonine-protein kinase, ~{N}-methyl-6-[4-[[4-[2-oxidanylidene-6-(propanoylamino)-3~{H}-benzimidazol-1-yl]piperidin-1-yl]methyl]phenyl]-5-phenyl-pyridine-3-carboxamide
著者Landel, I, Mueller, M.P, Rauh, D.
登録日2021-02-10
公開日2021-09-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Cellular model system to dissect the isoform-selectivity of Akt inhibitors.
Nat Commun, 12, 2021
7NH4
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Co-Crystal Structure of Akt1 in Complex with Covalent-Allosteric Akt Inhibitor 3
分子名称: ACETATE ION, RAC-alpha serine/threonine-protein kinase, ~{N}-[3-[1-[[4-[5-(hydroxymethyl)-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide
著者Landel, I, Mueller, M.P, Rauh, D.
登録日2021-02-10
公開日2021-09-08
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Cellular model system to dissect the isoform-selectivity of Akt inhibitors.
Nat Commun, 12, 2021
7A6J
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BU of 7a6j by Molmil
Crystal Structure of EGFR-T790M/V948R in Complex with Poziotinib
分子名称: 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, ...
著者Niggenaber, J, Mueller, M.P, Rauh, D.
登録日2020-08-25
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2 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
5D12
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BU of 5d12 by Molmil
Kinase domain of cSrc in complex with RL40
分子名称: N-[2-phenyl-4-(1H-pyrazol-3-ylamino)quinazolin-7-yl]prop-2-enamide, Proto-oncogene tyrosine-protein kinase Src
著者Becker, C, Richters, A, Engel, J, Rauh, D.
登録日2015-08-03
公開日2015-09-09
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach.
J.Med.Chem., 58, 2015
5D10
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Kinase domain of cSrc in complex with RL236
分子名称: N-[4-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide, Proto-oncogene tyrosine-protein kinase Src
著者Becker, C, Mayer-Wrangowski, S.C, Julian, E, Rauh, D.
登録日2015-08-03
公開日2015-09-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach.
J.Med.Chem., 58, 2015
5D11
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BU of 5d11 by Molmil
Kinase domain of cSrc in complex with RL235
分子名称: GLYCEROL, N-[3-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide, Proto-oncogene tyrosine-protein kinase Src
著者Becker, C, Gruetter, C, Engel, J, Rauh, D.
登録日2015-08-03
公開日2015-09-09
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Targeting Drug Resistance in EGFR with Covalent Inhibitors: A Structure-Based Design Approach.
J.Med.Chem., 58, 2015
4O2P
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BU of 4o2p by Molmil
Kinase domain of cSrc in complex with a substituted pyrazolopyrimidine
分子名称: 1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Proto-oncogene tyrosine-protein kinase Src
著者Richters, A, Rauh, D.
登録日2013-12-17
公開日2015-03-04
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Combining X-ray Crystallography and Molecular Modeling toward the Optimization of Pyrazolo[3,4-d]pyrimidines as Potent c-Src Inhibitors Active in Vivo against Neuroblastoma.
J.Med.Chem., 58, 2015
4RVT
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MAP4K4 in complex with a pyridin-2(1H)-one derivative
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-hexanoyl-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-one, Mitogen-activated protein kinase kinase kinase kinase 4
著者Richters, A, Becker, C, Kleine, S, Rauh, D.
登録日2014-11-27
公開日2015-05-27
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Neuritogenic Militarinone-Inspired 4-Hydroxypyridones Target the Stress Pathway Kinase MAP4K4.
Angew.Chem.Int.Ed.Engl., 54, 2015
3BHM
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BU of 3bhm by Molmil
Crystal structure of human Carbonyl Reductase 1 in complex with S-hydroxymethylglutathione
分子名称: 2-AMINO-4-[1-CARBOXYMETHYL-CARBAMOYL)-2-HYDROXYMETHYLSULFANYL-ETHYLCARBAMOYL]-BUTYRIC ACID, 3-(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENOL, Carbonyl reductase [NADPH] 1, ...
著者Bateman, R.L, Rauh, D, Shokat, K.M.
登録日2007-11-28
公開日2008-10-21
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Human carbonyl reductase 1 is an s-nitrosoglutathione reductase
J.Biol.Chem., 283, 2008
3C3Y
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BU of 3c3y by Molmil
Crystal Structure of PFOMT, Phenylpropanoid and Flavonoid O-methyltransferase from M. crystallinum
分子名称: CALCIUM ION, O-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE
著者Kopycki, J.G, Rauh, D, Neumann, P, Stubbs, M.T.
登録日2008-01-29
公開日2008-04-01
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.371 Å)
主引用文献Biochemical and Structural Analysis of Substrate Promiscuity in Plant Mg(2+)-Dependent O-Methyltransferases
J.Mol.Biol., 378, 2008
7OVM
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BU of 7ovm by Molmil
Protein kinase MKK7 in complex with cyclobutyl-substituted indazole
分子名称: Dual specificity mitogen-activated protein kinase kinase 7, ~{N}-[(1-cyclobutyl-1,2,3-triazol-4-yl)methyl]-3-(1~{H}-indazol-3-yl)-5-(propanoylamino)benzamide
著者Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D.
登録日2021-06-15
公開日2022-07-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
7OVN
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BU of 7ovn by Molmil
Protein kinase MKK7 in complex with tolyl-substituted indazole
分子名称: 3-(1~{H}-indazol-3-yl)-~{N}-[[1-(2-methylphenyl)-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide, Dual specificity mitogen-activated protein kinase kinase 7
著者Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D.
登録日2021-06-15
公開日2022-07-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
7OVL
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BU of 7ovl by Molmil
Protein kinase MKK7 in complex with methoxycyclohexyl-substituted indazole
分子名称: 3-(2~{H}-indazol-3-yl)-~{N}-[[1-[(1~{R},2~{R})-2-methoxycyclohexyl]-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide, Dual specificity mitogen-activated protein kinase kinase 7
著者Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D.
登録日2021-06-15
公開日2022-07-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
7OVJ
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BU of 7ovj by Molmil
Protein kinase MKK7 in complex with difluoro-phenethyltriazole-substituted pyrazolopyrimidine
分子名称: 1-[(3~{R})-3-[4-azanyl-3-[1-[2,2-bis(fluoranyl)-2-phenyl-ethyl]-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7
著者Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D.
登録日2021-06-15
公開日2022-07-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
7OVI
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BU of 7ovi by Molmil
Protein kinase MKK7 in complex with phenethyltriazole-substituted pyrazolopyrimidine
分子名称: 1-[(3~{R})-3-[4-azanyl-3-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7
著者Kleinboelting, S, Buehrmann, M, Mueller, M.P, Rauh, D.
登録日2021-06-15
公開日2022-07-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
7OVK
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BU of 7ovk by Molmil
Protein kinase MKK7 in complex with 5-bromo-2-hydroxyphenyl-substituted pyrazolopyrimidine
分子名称: 1-[(3~{R})-3-[4-azanyl-3-[1-(5-bromanyl-2-oxidanyl-phenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7, GLYCEROL
著者Kleinboelting, S, Buehrmann, M, Mueller, M.P, Rauh, D.
登録日2021-06-15
公開日2022-07-20
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
8PQC
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BU of 8pqc by Molmil
c-KIT kinase domain in complex with avapritinib derivative 9
分子名称: (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
著者Teuber, A, Kleinboelting, S.B, Mueller, M.P, Rauh, D.
登録日2023-07-11
公開日2023-12-27
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献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
分子名称: 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
著者Teuber, A, Mueller, M.P, Rauh, D.
登録日2023-07-11
公開日2023-12-27
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献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
分子名称: 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
著者Teuber, A, Mueller, M.P, Rauh, D.
登録日2023-07-11
公開日2023-12-27
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献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
分子名称: (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
著者Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D.
登録日2023-07-11
公開日2023-12-27
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
8PQI
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PDGFRA T674I mutant kinase domain in complex with avapritinib derivative 9
分子名称: (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
著者Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D.
登録日2023-07-11
公開日2023-12-27
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献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
分子名称: 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
著者Teuber, A, Mueller, M.P, Rauh, D.
登録日2023-07-11
公開日2023-12-27
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献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
分子名称: (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
著者Teuber, A, Kleinboelting, S, Mueller, M.P, Rauh, D.
登録日2023-07-11
公開日2023-12-27
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
8PQJ
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PDGFRA wild-type kinase domain
分子名称: Platelet-derived growth factor receptor alpha
著者Teuber, A, Mueller, M.P, Rauh, D.
登録日2023-07-11
公開日2023-12-27
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024
8PQB
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c-KIT kinase domain in complex with avapritinib derivative 8
分子名称: (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
著者Teuber, A, Niggenaber, J, Mueller, M.P, Rauh, D.
登録日2023-07-11
公開日2023-12-27
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA.
Nat Commun, 15, 2024

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