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PDBsum entry 3i6c

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Isomerase PDB id
3i6c
Jmol
Contents
Protein chain
113 a.a.
Ligands
GIA ×3
Waters ×166

References listed in PDB file
Key reference
Title Structure-Based design of novel human pin1 inhibitors (ii).
Authors L.Dong, J.Marakovits, X.Hou, C.Guo, S.Greasley, E.Dagostino, R.Ferre, M.C.Johnson, E.Kraynov, J.Thomson, V.Pathak, B.W.Murray.
Ref. Bioorg.Med.Chem.Lett., 2010, 20, 2210-2214. [DOI no: 10.1016/j.bmcl.2010.02.033]
PubMed id 20207139
Abstract
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.
PROCHECK
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 Headers