3SKE

I. Novel HCV NS5B Polymerase Inhibitors: Discovery of Indole 2- Carboxylic Acids with C3-Heterocycles

3SKE の概要

関連するPDBエントリー3SKA 3SKH
分子名称HCV NS5B RNA_DEPENDENT RNA POLYMERASE, PHOSPHATE ION, 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid, ... (4 entities in total)
機能のキーワードrna-dependent rna polymerase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
由来する生物種Hepatitis C virus isolate HC-J4 (HCV)
細胞内の位置Core protein p21: Host endoplasmic reticulum membrane; Single-pass membrane protein (By similarity). Core protein p19: Virion (By similarity). Envelope glycoprotein E1: Virion membrane; Single-pass type I membrane protein (Potential). Envelope glycoprotein E2: Virion membrane; Single-pass type I membrane protein (Potential). p7: Host endoplasmic reticulum membrane; Multi-pass membrane protein (By similarity). Protease NS2-3: Host endoplasmic reticulum membrane; Multi-pass membrane protein (Potential). Serine protease NS3: Host endoplasmic reticulum membrane; Peripheral membrane protein (By similarity). Non-structural protein 4A: Host endoplasmic reticulum membrane; Single-pass type I membrane protein (Potential). Non-structural protein 4B: Host endoplasmic reticulum membrane; Multi-pass membrane protein (By similarity). Non-structural protein 5A: Host endoplasmic reticulum membrane; Peripheral membrane protein (By similarity). RNA-directed RNA polymerase: Host endoplasmic reticulum membrane; Single-pass type I membrane protein (Potential) O92972
ポリマー鎖数2
分子量合計129481.01
構造登録者
Lesburg, C.A.,Anilkumar, G.N. (登録日: 2011-06-22, 公開日: 2011-08-31, 最終更新日: 2012-09-26)
主引用文献
Anilkumar, G.N.,Lesburg, C.A.,Selyutin, O.,Rosenblum, S.B.,Zeng, Q.,Jiang, Y.,Chan, T.Y.,Pu, H.,Vaccaro, H.,Wang, L.,Bennett, F.,Chen, K.X.,Duca, J.,Gavalas, S.,Huang, Y.,Pinto, P.,Sannigrahi, M.,Velazquez, F.,Venkatraman, S.,Vibulbhan, B.,Agrawal, S.,Butkiewicz, N.,Feld, B.,Ferrari, E.,He, Z.,Jiang, C.K.,Palermo, R.E.,McMonagle, P.,Huang, H.C.,Shih, N.Y.,Njoroge, G.,Kozlowski, J.A.
I. Novel HCV NS5B polymerase inhibitors: discovery of indole 2-carboxylic acids with C3-heterocycles.
Bioorg.Med.Chem.Lett., 21:5336-5341, 2011
PubMed: 21840715 (主引用文献が同じPDBエントリー)
DOI: 10.1016/j.bmcl.2011.07.021
MImport into Mendeley
実験手法
X-RAY DIFFRACTION (1.97 Å)
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構造検証レポート

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers0.204201.4%2.7%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
検証レポート(詳細版)をダウンロード