Journal
ACS MEDICINAL CHEMISTRY LETTERS
Volume 1, Issue 3, Pages 110-114Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ml100020e
Keywords
Polo-like kinase 1; polo-box domain; induced fit docking; binding mode; cancer therapeutics
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Funding
- National Cancer Institute
- Korea Basic Science Institute [F30601]
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Purpurogallin (PPG, 2) and poloxin (3) have been reported as inhibitors of the polo-box domain (PBD) of human polo-like kinase 1. However, our experimental results demonstrated that PPG, but not poloxin, binds to the phospho-binding pocket of the PBD, suggesting that their modes of PBD inhibition are distinct. Induced fit docking analyses led us to propose that PPG fills the SpT pocket via pi-pi stacking and hydrogen-bonding interactions, thus providing a rationale for designing novel PBD inhibitors. In contrast, poloxin may fill a different site present near the SpT pocket by forming a covalent bond with a nucleophilic Cys residue.
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