Abstract
SAR beyond protein-ligand interactions: By combining structure-affinity relationships, protein-ligand modeling studies, and quantum mechanical calculations, we show that ligand conformational energies and basicity play critical roles in ligand binding to the histamine H4 receptor, a GPCR that plays a key role in inflammation.
Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Publication types
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Research Support, Non-U.S. Gov't
MeSH terms
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HEK293 Cells
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Humans
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Ligands
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Molecular Conformation
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Molecular Docking Simulation
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Protein Binding
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Protein Conformation
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Pyrimidines / chemistry
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Pyrimidines / metabolism*
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Receptors, G-Protein-Coupled / chemistry
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Receptors, G-Protein-Coupled / metabolism*
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Receptors, Histamine / chemistry
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Receptors, Histamine / metabolism*
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Receptors, Histamine H4
Substances
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HRH4 protein, human
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Ligands
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Pyrimidines
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Receptors, G-Protein-Coupled
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Receptors, Histamine
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Receptors, Histamine H4
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2-aminopyrimidine