タイトル | Avapritinib-based SAR studies unveil a binding pocket in KIT and PDGFRA. |
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ジャーナル・号・ページ | Nat Commun, Vol. 15, Page 63-63, Year 2024 |
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掲載日 | 2023年7月11日 (構造データの登録日) |
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著者 | Teuber, A. / Schulz, T. / Fletcher, B.S. / Gontla, R. / Muhlenberg, T. / Zischinsky, M.L. / Niggenaber, J. / Weisner, J. / Kleinbolting, S.B. / Lategahn, J. ...Teuber, A. / Schulz, T. / Fletcher, B.S. / Gontla, R. / Muhlenberg, T. / Zischinsky, M.L. / Niggenaber, J. / Weisner, J. / Kleinbolting, S.B. / Lategahn, J. / Sievers, S. / Muller, M.P. / Bauer, S. / Rauh, D. |
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リンク | Nat Commun / PubMed:38167404 |
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手法 | X線回折 |
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解像度 | 1.5 - 2.6 Å |
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構造データ | PDB-8pq9: c-KIT kinase domain in complex with avapritinib 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-8pqa: c-KIT kinase domain in complex with avapritinib derivative 4 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å PDB-8pqb: c-KIT kinase domain in complex with avapritinib derivative 8 手法: X-RAY DIFFRACTION / 解像度: 1.87 Å PDB-8pqc: c-KIT kinase domain in complex with avapritinib derivative 9 手法: X-RAY DIFFRACTION / 解像度: 1.77 Å PDB-8pqd: c-KIT kinase domain in complex with avapritinib derivative 10 手法: X-RAY DIFFRACTION / 解像度: 1.5 Å PDB-8pqe: c-KIT kinase domain in complex with avapritinib derivative 11 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-8pqf: c-KIT kinase domain in complex with avapritinib derivative 12 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-8pqg: c-KIT T670I mutated kinase domain in complex with avapritinib 手法: X-RAY DIFFRACTION / 解像度: 2.4 Å PDB-8pqh: PDGFRA T674I mutant kinase domain in complex with avapritinib 手法: X-RAY DIFFRACTION / 解像度: 2.5 Å PDB-8pqi: PDGFRA T674I mutant kinase domain in complex with avapritinib derivative 9 手法: X-RAY DIFFRACTION / 解像度: 2.6 Å PDB-8pqj: PDGFRA wild-type kinase domain 手法: X-RAY DIFFRACTION / 解像度: 1.82 Å PDB-8pqk: APO crystal structure of PDGFRA-T674I kinase domain 手法: X-RAY DIFFRACTION / 解像度: 2 Å |
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化合物 | ChemComp-9JI: (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
ChemComp-98A: 6-(1-methylpyrazol-4-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazine
ChemComp-9XO: (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
ChemComp-9OO: (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
ChemComp-9VV: ~{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
ChemComp-9WU: ~{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]prop-2-enamide
ChemComp-9KI: 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
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由来 | - homo sapiens (ヒト)
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キーワード | TRANSFERASE / c-KIT protein kinase / avapritinib / inhibitor / tyrosine kinase / transmembrane receptor / stem cell factor / SCF / stem cell factor receptor / GIST / gastrointestinal stromal tumors / P10721 / c-KIT / protein kinase / gatekeeper mutant / gatekeeper mutation / PDGFRA protein kinase / platelet-derived growth factor receptor alpha / PDGF / platelet-derived growth factor / P16234 / PDGFRA / platelet-derived growth factor receptor / cancer |
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