5A00

Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor

5A00 の概要

関連するPDBエントリー4ZZX 4ZZY 4ZZZ
分子名称POLY [ADP-RIBOSE] POLYMERASE 1, 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, SULFATE ION, ... (4 entities in total)
機能のキーワードtransferase, human parp1, artd1
由来する生物種HOMO SAPIENS (HUMAN)
ポリマー鎖数1
分子量合計41007.78
構造登録者
主引用文献
Papeo, G.M.E.,Posteri, H.,Borghi, D.,Busel, A.A.,Caprera, F.,Casale, E.,Ciomei, M.,Cirla, A.,Corti, E.,D'Anello, M.,Fasolini, M.,Forte, B.,Galvani, A.,Isacchi, A.,Khvat, A.,Krasavin, M.Y.,Lupi, R.,Orsini, P.,Perego, R.,Pesenti, E.,Pezzetta, D.,Rainoldi, S.,Riccardi-Sirtori, F.,Scolaro, A.,Sola, F.,Zuccotto, F.,Felder, E.R.,Donati, D.,Montagnoli, A.
Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58:6875-, 2015
PubMed: 26222319 (主引用文献が同じPDBエントリー)
DOI: 10.1021/ACS.JMEDCHEM.5B00680
MImport into Mendeley
実験手法
X-RAY DIFFRACTION (2.75 Å)
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構造検証レポート

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.27530 5.7% 5.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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