2fme

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spinqualitylabelsall models 2fme, resolution 2.10Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image

Crystal structure of the mitotic kinesin eg5 (ksp) in complex with mg-adp and (r)-4-(3-hydroxyphenyl)-n,n,7,8-tetramethyl-3,4-dihydroisoquinoline-2(1h)-carboxamide

Overview

In a high-throughput screening effort, a series of tetrahydroisoquinolines, was identified as modest inhibitors of human Eg5. A medicinal chemistry, optimization effort led to the identification of, R-4-(3-hydroxyphenyl)-N,N-7,8-tetramethyl-3,4-dihydroisoquinoline-2(1H)-ca, rboxamide (32a) as a potent inhibitor of human Eg5 (ATPase IC50 104 nM), with good anti-proliferative activity in A2780 cells (IC50 234 nM).

About this Structure

2FME is a Single protein structure of sequence from Homo sapiens with MG, 3QC and ADP as ligands. Full crystallographic information is available from OCA.

Reference

Inhibitors of human mitotic kinesin Eg5: characterization of the 4-phenyl-tetrahydroisoquinoline lead series., Tarby CM, Kaltenbach RF 3rd, Huynh T, Pudzianowski A, Shen H, Ortega-Nanos M, Sheriff S, Newitt JA, McDonnell PA, Burford N, Fairchild CR, Vaccaro W, Chen Z, Borzilleri RM, Naglich J, Lombardo LJ, Gottardis M, Trainor GL, Roussell DL, Bioorg Med Chem Lett. 2006 Apr 15;16(8):2095-100. Epub 2006 Feb 3. PMID:16458511

Page seeded by OCA on Mon Nov 12 22:07:33 2007