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3i6c
From Proteopedia
| 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)
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
