Protonation states and conformational ensemble in ligand-based QSAR modeling

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Modeling Ligands into Maps Derived from Electron Cryomicroscopy
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Modeling Ligands into Maps Derived from Electron Cryomicroscopy

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Pier G De Benedetti1

  • 1Department of Life Sciences, via Campi 183, 41125 Modena, Italy. deben@unimore.it

Current Pharmaceutical Design
|November 23, 2012
PubMed

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Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked.  In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence the...