PDBsum entry 3bgp

Transferase

PDB id: 3bgp

Contents

Protein chain

273 a.a.

Ligands

VX1

Waters ×105

References listed in PDB file

Key reference

• Title: Docking study yields four novel inhibitors of the protooncogene pim-1 kinase.
• Authors: A.C.Pierce, M.Jacobs, C.Stuver-Moody.
• Ref.: J Med Chem, 2008, 51, 1972-1975.
• PubMed id: 18290603

Abstract

To supplement the hits from a high throughput screen, docking was performed against Pim-1 kinase. Glide docking was augmented with a filter to require traditional or aromatic CH..O hydrogen bonds to the kinase hinge. Four diverse actives, of 96 molecules assayed, had K(i) values between 0.091 and 4.5 microM. This gives a 14-fold enrichment over the earlier HTS run, and the two crystal structures solved confirmed the binding modes predicted by docking.