3DTC

Crystal structure of mixed-lineage kinase MLK1 complexed with compound 16

Summary for 3DTC

• Entry DOI: 10.2210/pdb3dtc/pdb
• Descriptor: Mitogen-activated protein kinase kinase kinase 9, SULFATE ION, 12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one, ... (4 entities in total)
• Functional Keywords: mixed-lineage kinase, mlk family, mlk1 and mlk3 subtype selective inhibitors, alternative splicing, atp-binding, kinase, nucleotide-binding, phosphoprotein, polymorphism, serine/threonine-protein kinase, sh3 domain, transferase
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 1
• Total formula weight: 30772.65

Authors

Fedorov, A.A.,Fedorov, E.V.,Meyer, S.L.,Hudkins, R.L.,Almo, S.C. (deposition date: 2008-07-14, release date: 2009-03-31, Last modification date: 2024-02-21)

• Primary citation: Hudkins, R.L.,Diebold, J.L.,Tao, M.,Josef, K.A.,Park, C.H.,Angeles, T.S.,Aimone, L.D.,Husten, J.,Ator, M.A.,Meyer, S.L.,Holskin, B.P.,Durkin, J.T.,Fedorov, A.A.,Fedorov, E.V.,Almo, S.C.,Mathiasen, J.R.,Bozyczko-Coyne, D.,Saporito, M.S.,Scott, R.W.,Mallamo, J.P.; Mixed-lineage kinase 1 and mixed-lineage kinase 3 subtype-selective dihydronaphthyl[3,4-a]pyrrolo[3,4-c]carbazole-5-ones: optimization, mixed-lineage kinase 1 crystallography, and oral in vivo activity in 1-methyl-4-phenyltetrahydropyridine models.; J.Med.Chem., 51:5680-5689, 2008; PubMed: 18714982; DOI: 10.1021/jm8005838

Experimental method

X-RAY DIFFRACTION (2.6 Å)