4D0W

Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors

4D0W の概要

関連するPDBエントリー4D0X 4D1S
分子名称TYROSINE-PROTEIN KINASE JAK2, GLYCEROL, 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide, ... (4 entities in total)
機能のキーワードtransferase, drug discovery, protein kinase inhibitors, structure-activity relationship, polycythemia vera, tumour cell proliferation inhibition, anti-cancer agents
由来する生物種HOMO SAPIENS (HUMAN)
ポリマー鎖数1
分子量合計35617.85
構造登録者
主引用文献
Brasca, M.G.,Nesi, M.,Avanzi, N.,Ballinari, D.,Bandiera, T.,Bertrand, J.,Bindi, S.,Canevari, G.,Carenzi, D.,Casero, D.,Ceriani, L.,Ciomei, M.,Cirla, A.,Colombo, M.,Cribioli, S.,Cristiani, C.,Della Vedova, F.,Fachin, G.,Fasolini, M.,Felder, E.R.,Galvani, A.,Isacchi, A.,Mirizzi, D.,Motto, I.,Panzeri, A.,Pesenti, E.,Vianello, P.,Gnocchi, P.,Donati, D.
Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors.
Bioorg.Med.Chem., 22:4998-, 2014
PubMed: 25009002 (主引用文献が同じPDBエントリー)
DOI: 10.1016/J.BMC.2014.06.025
MImport into Mendeley
実験手法
X-RAY DIFFRACTION (1.77 Å)
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構造検証レポート

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.21280 5.7% 6.9%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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