Work

Using Ligand‐Mapping Simulations to Design a Ligand Selectively Targeting a Cryptic Surface Pocket of Polo‐Like Kinase 1

Year: 2012

Type: article

Abstract: An explicit solvent ligand-mapping approach was used to reveal an otherwise hidden hydrophobic pocket in polo-like kinase 1 (Plk1). It predicted a novel ligand binding mode that was used for the design of a new ligand with high affinity for Plk1. X-ray crystallography confirmed that the binding was specific to the intended pocket.

Source: Angewandte Chemie International Edition

DOI: 10.1002/anie.201205676

Authors: Yaw Sing Tan, Paweł Śledź, Steffen Lang, Christopher J. Stubbs, David R. Spring, Chris Abell, Robert B. Best

Institutions: University of Cambridge, Max Planck Institute of Biochemistry

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: bronze

Funders: Wellcome Trust, Cancer Research UK, Agency for Science, Technology and Research, Deutscher Akademischer Austauschdienst, Cambridge Trust, Gates Cambridge Trust, Engineering and Physical Sciences Research Council

Award: Restricted Diversity; Constrained Diversity-Oriented Synthesis

OpenAlex ID: W2039986995

FWCI: 5.552

Cites: 35

Cited by: 79

Related to: 10