First time at Proteopedia? Click on the green links: they change the 3D image. Click and drag the molecules. Proteopedia is a 3D, interactive encyclopedia of proteins, RNA, DNA and other molecules. With a free user account, you can edit pages in Proteopedia. Visit the Main Page to learn more.

3i6c

From Proteopedia

Jump to: navigation, search
3i6c, resolution 1.30Å ()
Ligands:
Gene: PIN1 (Homo sapiens)
Activity: Peptidylprolyl isomerase, with EC number 5.2.1.8


Resources: FirstGlance, OCA, RCSB, PDBsum
Coordinates: save as pdb, mmCIF, xml


Structure-Based Design of Novel PIN1 Inhibitors (II)

Publication Abstract from PubMed

Following the discovery of a novel series of phosphate-containing small molecular Pin1 inhibitors, the drug design strategy shifted to replacement of the phosphate group with an isostere with potential better pharmaceutical properties. The initial loss in potency of carboxylate analogs was likely due to weaker charge-charge interactions in the putative phosphate binding pocket and was subsequently recovered by structure-based optimization of ligand-protein interactions in the proline binding site, leading to the discovery of a sub-micromolar non-phosphate small molecular Pin1 inhibitor.

Structure-based design of novel human Pin1 inhibitors (II)., Dong L, Marakovits J, Hou X, Guo C, Greasley S, Dagostino E, Ferre R, Johnson MC, Kraynov E, Thomson J, Pathak V, Murray BW, Bioorg Med Chem Lett. 2010 Apr 1;20(7):2210-4. Epub 2010 Feb 14. PMID:20207139

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

About this Structure

3i6c is a 2 chain structure with sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

  • Dong L, Marakovits J, Hou X, Guo C, Greasley S, Dagostino E, Ferre R, Johnson MC, Kraynov E, Thomson J, Pathak V, Murray BW. Structure-based design of novel human Pin1 inhibitors (II). Bioorg Med Chem Lett. 2010 Apr 1;20(7):2210-4. Epub 2010 Feb 14. PMID:20207139 doi:10.1016/j.bmcl.2010.02.033

Proteopedia Page Contributors and Editors (what is this?)

OCA

Personal tools