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3ikg

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3ikg, resolution 1.86Å ()
Ligands:
Gene: PIN1 (Homo sapiens)
Activity: Peptidylprolyl isomerase, with EC number 5.2.1.8
Related: 3i6c, 3ik8, 3ikd
Resources: FirstGlance, OCA, RCSB, PDBsum
Coordinates: save as pdb, mmCIF, xml


Structure-Based Design of Novel PIN1 Inhibitors (I)

Publication Abstract from PubMed

Pin1 is a member of the cis-trans peptidyl-prolyl isomerase family with potential anti-cancer therapeutic value. Here we report structure-based de novo design and optimization of novel Pin1 inhibitors. Without a viable lead from internal screenings, we designed a series of novel Pin1 inhibitors by interrogating and exploring a protein crystal structure of Pin1. The ligand efficiency of the initial concept molecule was optimized with integrated SBDD and parallel chemistry approaches, resulting in a more attractive lead series.

Structure-based design of novel human Pin1 inhibitors (I)., Guo C, Hou X, Dong L, Dagostino E, Greasley S, Ferre R, Marakovits J, Johnson MC, Matthews D, Mroczkowski B, Parge H, Vanarsdale T, Popoff I, Piraino J, Margosiak S, Thomson J, Los G, Murray BW, Bioorg Med Chem Lett. 2009 Oct 1;19(19):5613-6. Epub 2009 Aug 13. PMID:19729306

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

About this Structure

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

Reference

  • Guo C, Hou X, Dong L, Dagostino E, Greasley S, Ferre R, Marakovits J, Johnson MC, Matthews D, Mroczkowski B, Parge H, Vanarsdale T, Popoff I, Piraino J, Margosiak S, Thomson J, Los G, Murray BW. Structure-based design of novel human Pin1 inhibitors (I). Bioorg Med Chem Lett. 2009 Oct 1;19(19):5613-6. Epub 2009 Aug 13. PMID:19729306 doi:10.1016/j.bmcl.2009.08.034

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