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Dynamics of conserved waters in human Hsp90: implications for drug design.

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.

SUBMITTER: Yan A

PROVIDER: S-EPMC2586097 | biostudies-literature | 2008 Dec

REPOSITORIES: biostudies-literature

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Dynamics of conserved waters in human Hsp90: implications for drug design.

Yan Aixia A Grant Guy H GH Richards W Graham WG

Journal of the Royal Society, Interface 20081201

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. ...[more]

PMID: 18826913

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