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3bgp
From Proteopedia
Human Pim-1 complexed with a benzoisoxazole inhibitor VX1
Overview
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.
About this Structure
3BGP is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.
Reference
Docking study yields four novel inhibitors of the protooncogene Pim-1 kinase., Pierce AC, Jacobs M, Stuver-Moody C, J Med Chem. 2008 Mar 27;51(6):1972-5. Epub 2008 Feb 22. PMID:18290603 Page seeded by OCA on Wed Apr 30 13:38:41 2008
Categories: Homo sapiens | Non-specific serine/threonine protein kinase | Single protein | Jacobs, M D. | Alternative initiation | Atp-binding | Cytoplasm | Kinase inhibitor phosphorylation | Manganese | Membrane | Metal-binding | Nucleotide-binding | Nucleus | Phosphoprotein | Proto-oncogene | Serine/threonine-protein kinase | Transferase
