6X86

Crystal Structure of TNFalpha with indolinone compound 11

Summary for 6X86

• Entry DOI: 10.2210/pdb6x86/pdb
• Descriptor: 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)
• Functional Keywords: trimer, inhibitor complex, cytokine
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 6
• Total formula weight: 106034.27

Authors

Longenecker, K.L.,Stoll, V.S. (deposition date: 2020-06-01, release date: 2021-01-13, Last modification date: 2023-10-18)

• Primary citation: 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

Experimental method

X-RAY DIFFRACTION (2.93 Å)