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Combining Quantum Mechanical Ligand Conformation Analysis and Protein Modeling to Elucidate GPCR–Ligand Binding Modes
Author(s) -
Schultes Sabine,
Engelhardt Harald,
Roumen Luc,
Zuiderveld Obbe P.,
Haaksma Eric E. J.,
de Esch Iwan J. P.,
Leurs Rob,
de Graaf Chris
Publication year - 2013
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.201200412
Subject(s) - ligand (biochemistry) , g protein coupled receptor , computational biology , computer science , histamine h4 receptor , chemistry , protein ligand , quantum , receptor , biology , physics , biochemistry , quantum mechanics , histamine h2 receptor , antagonist
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.
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