3K3B

Co-crystal structure of the human kinesin Eg5 with a novel tetrahydro-beta-carboline

Summary for 3K3B

• Entry DOI: 10.2210/pdb3k3b/pdb
• Descriptor: Kinesin-like protein KIF11, MAGNESIUM ION, ADENOSINE-5'-DIPHOSPHATE, ... (8 entities in total)
• Functional Keywords: protein-ligand complex, atp-binding, cell cycle, cell division, microtubule, mitosis, motor protein, nucleotide-binding, phosphoprotein
• Biological source: Homo sapiens (human)
• Cellular location: Cytoplasm: P52732
• Total number of polymer chains: 2
• Total formula weight: 83920.53

Authors

Bussiere, D.E.,Bellamacina, C.,Le, V. (deposition date: 2009-10-02, release date: 2009-12-15, Last modification date: 2024-02-21)

Primary citation

Barsanti, P.A.,Wang, W.,Ni, Z.J.,Duhl, D.,Brammeier, N.,Martin, E.,Bussiere, D.,Walter, A.O.
The discovery of tetrahydro-beta-carbolines as inhibitors of the kinesin Eg5.
Bioorg.Med.Chem.Lett., 20:157-160, 2010

PubMed Abstract: A series of tetrahydro-beta-carbolines were identified by HTS as inhibitors of the kinesin Eg5. Molecular modeling and medicinal chemistry techniques were employed to explore the SAR for this series with a focus of removing potential metabolic liabilities and improving cellular potency.

PubMed: 19945875
DOI: 10.1016/j.bmcl.2009.11.012

Experimental method

X-RAY DIFFRACTION (2.4 Å)