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Literature DB >> 25633558

Free energy calculations of A(2A) adenosine receptor mutation effects on agonist binding.

Henrik Keränen¹, Johan Åqvist, Hugo Gutiérrez-de-Terán.

Abstract

A general computational scheme to evaluate the effects of single point mutations on ligand binding is reported. This scheme is applied to characterize agonist binding to the A2A adenosine receptor, and is found to accurately explain how point mutations of different nature affect the binding affinity of a potent agonist.

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Year: 2015 PMID： 25633558 DOI： 10.1039/c4cc09517k

Source DB: PubMed Journal: Chem Commun (Camb) ISSN： 1359-7345 Impact factor: 6.222

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Cited

9 in total

1. Improving virtual screening of G protein-coupled receptors via ligand-directed modeling.

Authors: Thomas Coudrat; John Simms; Arthur Christopoulos; Denise Wootten; Patrick M Sexton
Journal: PLoS Comput Biol Date: 2017-11-13 Impact factor: 4.475

2. The GPR139 reference agonists 1a and 7c, and tryptophan and phenylalanine share a common binding site.

Authors: Anne Cathrine Nøhr; Willem Jespers; Mohamed A Shehata; Leonard Floryan; Vignir Isberg; Kirsten Bayer Andersen; Johan Åqvist; Hugo Gutiérrez-de-Terán; Hans Bräuner-Osborne; David E Gloriam
Journal: Sci Rep Date: 2017-04-25 Impact factor: 4.379

3. Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation.

Authors: Eelke B Lenselink; Julien Louvel; Anna F Forti; Jacobus P D van Veldhoven; Henk de Vries; Thea Mulder-Krieger; Fiona M McRobb; Ana Negri; Joseph Goose; Robert Abel; Herman W T van Vlijmen; Lingle Wang; Edward Harder; Woody Sherman; Adriaan P IJzerman; Thijs Beuming
Journal: ACS Omega Date: 2016-08-30

Review 9. Recent Trends and Applications of Molecular Modeling in GPCR⁻Ligand Recognition and Structure-Based Drug Design.

Authors: Xiaojing Yuan; Yechun Xu
Journal: Int J Mol Sci Date: 2018-07-20 Impact factor: 5.923

9 in total

Free energy calculations of A(2A) adenosine receptor mutation effects on agonist binding.

1. Improving virtual screening of G protein-coupled receptors via ligand-directed modeling.

2. The GPR139 reference agonists 1a and 7c, and tryptophan and phenylalanine share a common binding site.

3. Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation.

4. Structure-Based Design of Potent and Selective Ligands at the Four Adenosine Receptors.

5. Evolution of Angiotensin Peptides and Peptidomimetics as Angiotensin II Receptor Type 2 (AT2) Receptor Agonists.

6. Structural Basis of Inhibition of Human Insulin-Regulated Aminopeptidase (IRAP) by Benzopyran-Based Inhibitors.

7. Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations.

8. Identification of V6.51L as a selectivity hotspot in stereoselective A_2B adenosine receptor antagonist recognition.

Review 9. Recent Trends and Applications of Molecular Modeling in GPCR⁻Ligand Recognition and Structure-Based Drug Design.