2XNN: Structure Of Nek2 Bound To Cct242430

Citation:
Abstract
We describe herein the structure-activity relationship (SAR) and cocrystal structures of a series of Nek2 inhibitors derived from the published polo-like kinase 1 (Plk1) inhibitor (R)-1. Our studies reveal a nonlinear SAR for Nek2 and our cocrystal structures show that compounds in this series bind to a DFG-out conformation of Nek2 without extending into the enlarged back pocket commonly found in this conformation. These observations were further investigated, and structure-based design led to Nek2 inhibitors derived from (R)-1 with more than a hundred-fold selectivity against Plk1.
PDB ID: 2XNNDownload
MMDB ID: 89472
PDB Deposition Date: 2010/8/5
Updated in MMDB: 2011/05
Experimental Method:
x-ray diffraction
Resolution: 2.5  Å
Source Organism:
Similar Structures:
Biological Unit for 2XNN: monomeric; determined by software (PISA)
Molecular Components in 2XNN
Label Count Molecule
Protein (1 molecule)
1
Serine/threonine-protein Kinase Nek2(Gene symbol: NEK2)
Molecule annotation
Chemicals (12 molecules)
1
1
2
5
3
6
* Click molecule labels to explore molecular sequence information.

Citing MMDB
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