Identification of the binding site of an allosteric ligand using STD-NMR, docking, and CORCEMA-ST calculations.

Wei Zhang,Rongbao Li,Ronald Shin,Yimin Wang,Indira Padmalayam,Ling Zhai,N Rama Krishna

CHEMMEDCHEM（2013）

引用 10|浏览7

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摘要

Singling out the truth: A combined application of STD-NMR, molecular docking, and CORCEMA-ST calculations is described as an attractive, easily applicable tool for the identification and validation of the binding site for allosteric ligands, with potential application as an aid in drug discovery research.

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关键词

allosteric binding sites,CORCEMA-ST,drug discovery,kinesin Eg5,STD-NMR

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