6X86

Crystal Structure of TNFalpha with indolinone compound 11

6X86 の概要

• エントリーDOI: 10.2210/pdb6x86/pdb
• 分子名称: Tumor necrosis factor, 3-[(6-{2-[(3R)-4-(hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl}-2,2-dimethyl-3-oxo-2,3-dihydro-1H-indol-1-yl)methyl]pyridine-2-carbonitrile (3 entities in total)
• 機能のキーワード: trimer, inhibitor complex, cytokine
• 由来する生物種: Homo sapiens (Human)
• タンパク質・核酸の鎖数: 6
• 化学式量合計: 106034.27

構造登録者

Longenecker, K.L.,Stoll, V.S. (登録日: 2020-06-01, 公開日: 2021-01-13, 最終更新日: 2023-10-18)

• 主引用文献: Dietrich, J.D.,Longenecker, K.L.,Wilson, N.S.,Goess, C.,Panchal, S.C.,Swann, S.L.,Petros, A.M.,Hobson, A.D.,Ihle, D.,Song, D.,Richardson, P.,Comess, K.M.,Cox, P.B.,Dombrowski, A.,Sarris, K.,Donnelly-Roberts, D.L.,Duignan, D.B.,Gomtsyan, A.,Jung, P.,Krueger, A.C.,Mathieu, S.,McClure, A.,Stoll, V.S.,Wetter, J.,Mankovich, J.A.,Hajduk, P.J.,Vasudevan, A.,Stoffel, R.H.,Sun, C.; Development of Orally Efficacious Allosteric Inhibitors of TNF alpha via Fragment-Based Drug Design.; J.Med.Chem., 64:417-429, 2021; PubMed: 33378180; DOI: 10.1021/acs.jmedchem.0c01280

実験手法

X-RAY DIFFRACTION (2.93 Å)