2PE1

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

Summary for 2PE1

• Entry DOI: 10.2210/pdb2pe1/pdb
• Related: 1H1W 1OKY 1OKZ 1UU3 1UU7 1UU8 1UU9 1UVR 1Z5M 2PE0 2PE2
• Descriptor: 3-phosphoinositide-dependent protein kinase 1, SULFATE ION, 1-{2-OXO-3-[(1R)-1-(1H-PYRROL-2-YL)ETHYL]-2H-INDOL-5-YL}UREA, ... (5 entities in total)
• Functional Keywords: protein inhibitor complex, serine kinase, transferase
• Biological source: Homo sapiens (human)
• Cellular location: Cytoplasm: O15530
• Total number of polymer chains: 1
• Total formula weight: 33972.92

Authors

Whitlow, M.,Adler, M. (deposition date: 2007-04-01, release date: 2007-06-12, Last modification date: 2024-11-06)

Primary citation

Islam, I.,Bryant, J.,Chou, Y.L.,Kochanny, M.J.,Lee, W.,Phillips, G.B.,Yu, H.,Adler, M.,Whitlow, M.,Ho, E.,Lentz, D.,Polokoff, M.A.,Subramanyam, B.,Wu, J.M.,Zhu, D.,Feldman, R.I.,Arnaiz, D.O.
Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: Design, synthesis and biological activity.
Bioorg.Med.Chem.Lett., 17:3814-3818, 2007

PubMed Abstract: 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.

PubMed: 17531483
DOI: 10.1016/j.bmcl.2007.04.071

Experimental method

X-RAY DIFFRACTION (2.14 Å)