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PDBsum entry 3kab

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Isomerase PDB id
3kab
Jmol
Contents
Protein chain
145 a.a.
Ligands
12P
SO4
4BL
Waters ×81

References listed in PDB file
Key reference
Title Structure-Guided design of alpha-Amino acid-Derived pin1 inhibitors.
Authors A.J.Potter, S.Ray, L.Gueritz, C.L.Nunns, C.J.Bryant, S.F.Scrace, N.Matassova, L.Baker, P.Dokurno, D.A.Robinson, A.E.Surgenor, B.Davis, J.B.Murray, C.M.Richardson, J.D.Moore.
Ref. Bioorg Med Chem Lett, 2010, 20, 586-590. [DOI no: 10.1016/j.bmcl.2009.11.090]
PubMed id 19969456
Abstract
The peptidyl prolyl cis/trans isomerase Pin1 is a promising molecular target for anti-cancer therapeutics. Here we report the structure-guided evolution of an indole 2-carboxylic acid fragment hit into a series of alpha-benzimidazolyl-substituted amino acids. Examples inhibited Pin1 activity with IC(50) <100nM, but were inactive on cells. Replacement of the benzimidazole ring with a naphthyl group resulted in a 10-50-fold loss in ligand potency, but these examples downregulated biomarkers of Pin1 activity and blocked proliferation of PC3 cells.
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