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Comparative modeling of CCRL1, a key protein in masked immune diseases and virtual screening for finding inhibitor of this protein

AuthorsMohaddeseh Behjati1, Ibrahim Torktaz2, 4, Mehrdad Mohammadpour3, Gholamreza Ahmadian4*, Andrew J Easton5

Human CCRL1 belongs to the family of silent chemokine receptors. This transmembrane protein plays a role in blunting function
of chemokines through binding to them. This will attenuate immune responses. Interaction between CCRL1 and CCL21 determines
this immune extinction. Thus inhibiting the action of this atypical chemokine seems to stimulate immune responses especially in
the case of suppressed and immune deficient conditions. In this study we predicted 3D structure of CCRL1 using comparative
modeling and Hiddebn Markov Model algorithm. Final predicted model optimized by Modeller v9.8 and minimized regarding
energy level using UCSF chimera candidate version1.5.3. ClasPro webserver was used to find interacting residues between CCRL1
and CCL21. Interacting residues were used as target for chemical inhibitors by simulated docking study. For finding potential
inhibitors, library of KEGG compounds screened and 97 obtained chemicals docked against interacting residues between CCRL1-
CCL21 and MolDock was used as docking scoring function. Results indicated that Hexadecanal is a potential inhibitor of CCRL1-
CCL21 interaction. Inhibition of this interaction will increase intercellular level of CCl21 and interaction between CCL21 and CCR7
causes immune potentiaiton.



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WeNMR is an e-Infrastructure project funded under the 7th framework of the EU. Contract no. 261572

WestLife, the follow up project of WeNMR is a Virtual Research Environment e-Infrastructure project funded under Horizon 2020. Contract no. 675858