2pe1 | pdb_00002pe1

File:2pe1.gif

spinqualitylabelsall models 2pe1, resolution 2.14Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D

CRYSTAL STRUCTURE OF HUMAN PHOSPHOINOSITIDE-DEPENDENT PROTEIN KINASE 1 (PDK1) {2-Oxo-3-[1-(1H-pyrrol-2-yl)-eth-(Z)-ylidene]-2,3-dihydro-1H-indol-5-yl}-urea {BX-517} COMPLEX

Overview

HTS screening identified 1 with micromolar inhibitory activity against, PDK1. Optimization of 1 afforded 4i (BX-517) which has single-digit, nanomolar activity against PDK1 and excellent selectivity against PKA.

About this Structure

2PE1 is a Single protein structure of sequence from Homo sapiens with SO4, 517 and GOL as ligands. Active as Non-specific serine/threonine protein kinase, with EC number 2.7.11.1 Full crystallographic information is available from OCA.

Reference

Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: Design, synthesis and biological activity., Islam I, Bryant J, Chou YL, Kochanny MJ, Lee W, Phillips GB, Yu H, Adler M, Whitlow M, Ho E, Lentz D, Polokoff MA, Subramanyam B, Wu JM, Zhu D, Feldman RI, Arnaiz DO, Bioorg Med Chem Lett. 2007 Apr 27;. PMID:17531483

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