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3i4b

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3i4b, resolution 2.30Å ()
Ligands:
Gene: GSK3B (Homo sapiens)
Activity: [Tau_protein_kinase [Tau protein] kinase], with EC number 2.7.11.26
Resources: FirstGlance, OCA, RCSB, PDBsum
Coordinates: save as pdb, mmCIF, xml


Contents

Crystal structure of GSK3b in complex with a pyrimidylpyrrole inhibitor

Publication Abstract from PubMed

The Ras/Raf/MEK/ERK signal transduction, an oncogenic pathway implicated in a variety of human cancers, is a key target in anticancer drug design. A novel series of pyrimidylpyrrole ERK inhibitors has been identified. Discovery of a conformational change for lead compound 2, when bound to ERK2 relative to antitarget GSK3, enabled structure-guided selectivity optimization, which led to the discovery of 11e, a potent, selective, and orally bioavailable inhibitor of ERK.

Structure-guided design of potent and selective pyrimidylpyrrole inhibitors of extracellular signal-regulated kinase (ERK) using conformational control., Aronov AM, Tang Q, Martinez-Botella G, Bemis GW, Cao J, Chen G, Ewing NP, Ford PJ, Germann UA, Green J, Hale MR, Jacobs M, Janetka JW, Maltais F, Markland W, Namchuk MN, Nanthakumar S, Poondru S, Straub J, ter Haar E, Xie X, J Med Chem. 2009 Oct 22;52(20):6362-8. PMID:19827834

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

About this Structure

3i4b is a 2 chain structure with sequence from Homo sapiens. Full crystallographic information is available from OCA.

See Also

Reference

  • Aronov AM, Tang Q, Martinez-Botella G, Bemis GW, Cao J, Chen G, Ewing NP, Ford PJ, Germann UA, Green J, Hale MR, Jacobs M, Janetka JW, Maltais F, Markland W, Namchuk MN, Nanthakumar S, Poondru S, Straub J, ter Haar E, Xie X. Structure-guided design of potent and selective pyrimidylpyrrole inhibitors of extracellular signal-regulated kinase (ERK) using conformational control. J Med Chem. 2009 Oct 22;52(20):6362-8. PMID:19827834 doi:10.1021/jm900630q

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