Dynamics of conserved waters in human Hsp90: implications for drug design.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 18826913.
- Also identified by DOI 10.1098/rsif.2008.0331.focus and PMC identifier 2586097.
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Abstract
The flexibility of a promising protein target, human heat shock protein 90 (Hsp90), is investigated by molecular dynamics simulations. These simulations focus on: (i) the interactions between the protein and conserved water molecules; and (ii) the interactions of the ligand PU3, the conserved water molecules and the protein. This is followed by a virtual screening docking study of the PU3 family of compounds and Hsp90 incorporating several conserved water molecules.
Medical subject headings
- Adenine
- Anisoles
- Drug Design
- HSP90 Heat-Shock Proteins
- Models, Molecular
- Water