2GM1

Crystal structure of the mitotic kinesin eg5 in complex with mg-adp and n-(3-aminopropyl)-n-((3-benzyl-5-chloro-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)(cyclopropyl)methyl)-4-methylbenzamide

Summary for 2GM1

• Entry DOI: 10.2210/pdb2gm1/pdb
• Descriptor: KINESIN-RELATED MOTOR PROTEIN EG5, MAGNESIUM ION, N-(3-AMINOPROPYL)-N-[(R)-(3-BENZYL-5-CHLORO-4-OXO-3,4-DIHYDROPYRROLO[2,1-F][1,2,4]TRIAZIN-2-YL)(CYCLOPROPYL)METHYL]-4-METHYLBENZAMIDE, ... (5 entities in total)
• Functional Keywords: eg5 mg-adp complex inhibitor, cell cycle
• Biological source: Homo sapiens (human)
• Cellular location: Cytoplasm : P52732
• Total number of polymer chains: 4
• Total formula weight: 168141.66

Authors

Sheriff, S. (deposition date: 2006-04-05, release date: 2006-06-27, Last modification date: 2024-04-03)

Primary citation

Kim, K.S.,Lu, S.,Cornelius, L.A.,Lombardo, L.J.,Borzilleri, R.M.,Schroeder, G.M.,Sheng, C.,Rovnyak, G.,Crews, D.,Schmidt, R.J.,Williams, D.K.,Bhide, R.S.,Traeger, S.C.,McDonnell, P.A.,Mueller, L.,Sheriff, S.,Newitt, J.A.,Pudzianowski, A.T.,Yang, Z.,Wild, R.,Lee, F.Y.,Batorsky, R.,Ryder, J.S.,Ortega-Nanos, M.,Shen, H.,Gottardis, M.,Roussell, D.L.
Synthesis and SAR of pyrrolotriazine-4-one based Eg5 inhibitors.
Bioorg.Med.Chem.Lett., 16:3937-3942, 2006

PubMed Abstract: Synthesis and SAR of substituted pyrrolotriazine-4-one analogues as Eg5 inhibitors are described. Many of these analogues displayed potent inhibitory activities in the Eg5 ATPase and A2780 cell proliferation assays. In addition, pyrrolotriazine-4-one analogue 26 demonstrated in vivo efficacy in an iv P388 murine leukemia model. Both NMR and X-ray crystallographic studies revealed that these analogues bind to an allosteric site on the Eg5 protein.

PubMed: 16730979
DOI: 10.1016/j.bmcl.2006.05.037

Experimental method

X-RAY DIFFRACTION (2.3 Å)