EMDB/PDB/SASBDBから引用されている文献のデータベース

キーワード
構造解析手法	All X線回折 NMR 電子顕微鏡小角散乱中性子線回折線維回折粉末回折赤外分光 EPR FRET 理論モデルハイブリッド
著者・登録者
ジャーナル
IF	>30 >20 >10 >5 all

タイトル	Design and Synthesis of Pyrrolo[2,3- d ]pyrimidine-Derived Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Checkpoint Kinase 1 (CHK1)-Derived Crystallographic Surrogate.
ジャーナル・号・ページ	J. Med. Chem., Vol. 64, Page 10312-10332, Year 2021
掲載日	2021年1月14日 (構造データの登録日)
著者	Williamson, D.S. / Smith, G.P. / Mikkelsen, G.K. / Jensen, T. / Acheson-Dossang, P. / Badolo, L. / Bedford, S.T. / Chell, V. / Chen, I.J. / Dokurno, P. ...Williamson, D.S. / Smith, G.P. / Mikkelsen, G.K. / Jensen, T. / Acheson-Dossang, P. / Badolo, L. / Bedford, S.T. / Chell, V. / Chen, I.J. / Dokurno, P. / Hentzer, M. / Newland, S. / Ray, S.C. / Shaw, T. / Surgenor, A.E. / Terry, L. / Wang, Y. / Christensen, K.V.
リンク	J. Med. Chem. / PubMed:34184879
手法	X線回折
解像度	1.8 - 2.74 Å
構造データ	PDB-7bjd: Crystal structure of CHK1-10pt-mutant complex with compound 3 手法: X-RAY DIFFRACTION / 解像度: 2.0 Å PDB-7bje: Crystal structure of CHK1-10pt-mutant complex with adenine 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7bjh: Crystal structure of CHK1-10pt-mutant complex with compound 8 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7bjj: Crystal structure of CHK1-10pt-mutant complex with compound 9 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7bjm: Crystal structure of CHK1-10pt-mutant complex with compound 10 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-7bjo: Crystal structure of CHK1-10pt-mutant complex with compound 13 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-7bjr: Crystal structure of CHK1-10pt-mutant complex with compound 18 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-7bjx: Crystal structure of CHK1-10pt-mutant complex with compound 26 手法: X-RAY DIFFRACTION / 解像度: 2.4 Å PDB-7bk1: Crystal structure of CHK1-10pt-mutant complex with compound 32 手法: X-RAY DIFFRACTION / 解像度: 2.0 Å PDB-7bk2: Crystal structure of CHK1-10pt-mutant complex with compound 44 手法: X-RAY DIFFRACTION / 解像度: 2.0 Å PDB-7bk3: Crystal structure of CHK1-10pt-mutant complex with compound 45 手法: X-RAY DIFFRACTION / 解像度: 2.0 Å PDB-7bkn: Crystal structure of CHK1 complex with adenine 手法: X-RAY DIFFRACTION / 解像度: 2.74 Å PDB-7bko: Crystal structure of CHK1 complex with compound 9 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å
化合物	ChemComp-TVT: 2-methyl-2-(3-methyl-4-{[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1H-pyrazol-1-yl)propanenitrile / GNE-0877 ChemComp-CL: Unknown entry / クロリド ChemComp-HOH: WATER ChemComp-ADE: ADENINE / アデニン ChemComp-42C: N,N-dimethyl-7H-purin-6-amine / N,N-ジメチルアデニン ChemComp-TVW: 1H-pyrazolo[3,4-d]pyrimidin-4-amine / 1H-ピラゾロ[3,4-d]ピリミジン-4-アミン ChemComp-TW2: 4-amino-6-{[(2-fluorophenyl)methyl]amino}-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile ChemComp-TWK: 4-amino-6-(2,3-difluorophenyl)-7-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile ChemComp-TWH: 4-amino-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile ChemComp-U0Q: 4-amino-7-methyl-2-[(1-methyl-1H-pyrazol-4-yl)amino]-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile ChemComp-U0N: 4-amino-2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-7-methyl-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile ChemComp-U0K: 4-amino-7-methyl-2-({5-methyl-1-[(3R)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile ChemComp-U0T: 4-amino-7-methyl-2-({5-methyl-1-[(3S)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile ChemComp-SO4: SULFATE ION / 硫酸ジアニオン
由来	homo sapiens (ヒト)
キーワード	TRANSFERASE / PARKINSON'S DISEASE / LEUCINE-RICH REPEAT KINASE 2 / LRRK2 / CHECKPOINT KINASE 1 / CHK1 / MUTANT / SURROGATE / KINASE INHIBITOR / SBDD