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Protein Engineering Studies for C-C Chemokine Receptor Type 2 (CCR2)

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C-C chemokine receptor type 2 (CCR2) belongs to large GPCR family and it plays a critical role in cognitive function. Inhibition of CCR2 is important for autoimmune diseases including atherosclerosis, pain, and metabolic diseases. 3D structure of this receptor was not solved yet. In the current study, 3D structure of the CCR2 is predicted using recently solved high resolution crystal structure of C-C chemokine receptor type 5 (CCR5) which shares a high amino acid sequence homology with CCR2. Derived model firstly refined with molecular dynamics simulations and then validated with Ramachandran plot as well as available validation tools such as PROCHECK (a program to check the sterochemical quality of protein structures). Correctness of the topology of the binding cavity of the target structure is externally tested with known CCR2 inhibitors using molecular docking simulations. In addition, in order to discover novel CCR2 inhibitors through approved drugs, high throughput virtual screening of marketed drugs against derived CCR2 model was performed.
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Keywords: C-C chemokine receptor type 2 (CCR2); CCR2 inhibitors; molecular docking; protein engineering; virtual screening

Document Type: Research Article

Publication date: August 1, 2016

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  • Current Enzyme Inhibition aims to publish all the latest and outstanding developments in enzyme inhibition studies with regards to the mechanisms of inhibitory processes of enzymes, recognition of active sites, and the discovery of agonists and antagonists, leading to the design and development of new drugs of significant therapeutic value. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of enzymes that can be exploited for drug development. Current Enzyme Inhibition is an essential journal for every pharmaceutical and medicinal chemist who wishes to have up-to-date knowledge about each and every development in the study of enzyme inhibition.
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