6X82
Crystal Structure of TNFalpha with isoquinoline compound 4
Summary for 6X82
Entry DOI | 10.2210/pdb6x82/pdb |
Descriptor | Tumor necrosis factor, 8-[4-(2-{5-[(4-methylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)phenoxy}ethyl)phenyl]isoquinoline (3 entities in total) |
Functional Keywords | trimer, inhibitor complex, cytokine |
Biological source | Homo sapiens (Human) |
Total number of polymer chains | 6 |
Total formula weight | 106118.52 |
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 Cited by PubMed: 33378180DOI: 10.1021/acs.jmedchem.0c01280 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.75 Å) |
Structure validation
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