Mapping histamine H 4 receptor–ligand binding modes
2012; Royal Society of Chemistry; Volume: 4; Issue: 1 Linguagem: Inglês
10.1039/c2md20212c
ISSN2040-2511
AutoresSabine Schultes, Saskia Nijmeijer, Harald Engelhardt, Albert J. Kooistra, Henry F. Vischer, Iwan J. P. de Esch, Eric Haaksma, Rob Leurs, Chris de Graaf,
Tópico(s)Chemical Synthesis and Analysis
ResumoComputational prediction of ligand binding modes in G protein-coupled receptors (GPCRs) remains a challenging task. Systematic consideration of different protein modelling templates, ligand binding poses, and ligand protonation states in extensive molecular dynamics (MD) simulation studies enabled the prediction of ligand-specific mutation effects in the histamine H 4 receptor, a key player in inflammation.
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