Binding site characterization of G protein-coupled receptor by alanine-scanning mutagenesis using molecular dynamics and binding free energy approach: application to C-C chemokine receptor-2 (CCR2)

Chavan, Swapnil; Pawar, Shirishkumar; Singh, Rajesh; Sobhia, M.
May 2012
Molecular Diversity;May2012, Vol. 16 Issue 2, p401
Academic Journal
No abstract available.


Related Articles

  • Structural and Energetic Effects of A2A Adenosine Receptor Mutations on Agonist and Antagonist Binding. Keränen, Henrik; Gutiérrez-de-Terán, Hugo; Åqvist, Johan // PLoS ONE;Oct2014, Vol. 9 Issue 10, p1 

    To predict structural and energetic effects of point mutations on ligand binding is of considerable interest in biochemistry and pharmacology. This is not only useful in connection with site-directed mutagenesis experiments, but could also allow interpretation and prediction of individual...

  • Structural Insights from Binding Poses of CCR2 and CCR5 with Clinically Important Antagonists: A Combined In Silico Study. Kothandan, Gugan; Gadhe, Changdev G.; Seung Joo Cho // PLoS ONE;Mar2012, Vol. 7 Issue 3, p1 

    Chemokine receptors are G protein-coupled receptors that contain seven transmembrane domains. In particular, CCR2 and CCR5 and their ligands have been implicated in the pathophysiology of a number of diseases, including rheumatoid arthritis and multiple sclerosis. Based on their roles in...

  • CCR5 interactions with the variable 3 loop of gp120. Kelby Napier; Zi-xuan Wang; Stephen Peiper // Journal of Molecular Modeling;Jan2007, Vol. 13 Issue 1, p29 

    AbstractThe G-protein coupled receptor CCR5 functions pathologically as the primary co-receptor for macrophage tropic (R5) strains of HIV-1. The interactions responsible for co-receptor activity are unknown. Molecular-dynamics simulations of the extracellular and adjacent transmembrane domains...

  • Evidence of positive selection at condon sites localized in extracellular domains of mammalian CC motif chemokine receptor proteins. Metzger, Kelsey J.; Thomas, Michael A. // BMC Evolutionary Biology;2010, Vol. 10, p139 

    Background: CC chemokine receptor proteins (CCR1 through CCR10) are seven-transmembrane G-protein coupled receptors whose signaling pathways are known for their important roles coordinating immune system responses through targeted trafficking of white blood cells. In addition, some of these...

  • Progress in Studies of Structure, Mechanism and Antagonists Interaction of GPCR Co-Receptors for HIV. Zhong, Bing; Zhen, Yunmei; Qin, Guangrong; Yang, Huaiyu; Jiang, Hualiang; Chen, Guanghui; Yu, Kunqian // Current Pharmaceutical Biotechnology;Oct2014, Vol. 15 Issue 10, p938 

    Chemokine receptors are G protein-coupled receptors that contain seven trans-membrane domains. CXCR4 andCCR5 as major co-receptors for HIV-1 entry into host cells are implicated in cancer and inflammation. They have been attractivetargets for the pharmaceutical industry basing on their roles in...

  • Imaging G protein-coupled receptors while quantifying their ligand-binding free-energy landscape. Alsteens, David; Pfreundschuh, Moritz; Zhang, Cheng; Spoerri, Patrizia M; Coughlin, Shaun R; Kobilka, Brian K; Müller, Daniel J // Nature Methods;Sep2015, Vol. 12 Issue 9, p845 

    Imaging native membrane receptors and testing how they interact with ligands is of fundamental interest in the life sciences but has proven remarkably difficult to accomplish. Here, we introduce an approach that uses force-distance curve-based atomic force microscopy to simultaneously image...

  • Computational Prediction of Alanine Scanning and Ligand Binding Energetics in G-Protein Coupled Receptors. Boukharta, Lars; Gutiérrez-de-Terán, Hugo; Åqvist, Johan // PLoS Computational Biology;Apr2014, Vol. 10 Issue 4, p1 

    Site-directed mutagenesis combined with binding affinity measurements is widely used to probe the nature of ligand interactions with GPCRs. Such experiments, as well as structure-activity relationships for series of ligands, are usually interpreted with computationally derived models of ligand...

  • Chemokine Receptors. Vohr, Hans-Werner // Encyclopedic Reference of Immunotoxicology;2005, p129 

    A definition of the term "chemokine receptors" is presented. It refers to seven-transmembrane-domain receptors responsible for transducing signals generated upon binding of chemokines. These receptors belong to a subset of the G protein-coupled receptor superfamily.

  • Insight into the modified Ibalizumab-human CD4 receptor interactions: using a computational binding free energy approach. Wang, Yeng-Tseng; Chuang, Lea-Yea // Journal of Computer-Aided Molecular Design;Jan2015, Vol. 29 Issue 1, p69 

    Antibody drugs are very useful tools for the treatment of many chronic diseases. Recently, however, patients and doctors have encountered the problem of drug resistance. How to improve the affinity of antibody drugs has therefore become a pressing issue. Ibalizumab is a humanized monoclonal...

  • Ligand supported homology modeling and docking evaluation of CCR2: docked pose selection by consensus scoring. Kim, Jong-Hoon; Lim, Jee; Lee, Seung-Woo; Kim, Kyoungrak; No, Kyoung // Journal of Molecular Modeling;Oct2011, Vol. 17 Issue 10, p2707 

    Chemokine receptor 2 (CCR2) is a G-protein coupled receptor (GPCR) and a crucial target for various inflammatory and autoimmune diseases. The structure based antagonists design for many GPCRs, including CCR2, is restricted by the lack of an experimental three dimensional structure. Homology...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics