A computational study of the chemokine receptor CXCR1 bound with interleukin-8

doi:10.1088/1674-1056/27/3/038702

Abstract CXCR1 is a G-protein coupled receptor, transducing signals from chemokines, in particular the interleukin-8 (IL8) molecules. This study combines homology modeling and molecular dynamics simulation methods to study the structure of CXCR1-IL8 complex. By using CXCR4-vMIP-Ⅱ crystallography structure as the homologous template, CXCR1-IL8 complex structure was constructed, and then refined using all-atom molecular dynamics simulations. Through extensive simulations, CXCR1-IL8 binding poses were investigated in detail. Furthermore, the role of the N-terminal of CXCR1 receptor was studied by comparing four complex models differing in the N-terminal sequences. The results indicate that the receptor N-terminal affects the binding of IL8 significantly. With a shorter N-terminal domain, the binding of IL8 to CXCR1 becomes unstable. The homology modeling and simulations also reveal the key receptor-ligand residues involved in the electrostatic interactions known to be vital for complex formation.

Keywords: CXCR1-IL8 complex homology modeling ligand binding molecular dynamics

Received: 24 October 2017
Revised: 07 December 2017
Accepted manuscript online:

PACS:	87.15.K-	(Molecular interactions; membrane-protein interactions)
	31.15.at	(Molecule transport characteristics; molecular dynamics; electronic structure of polymers)
	82.20.Wt	(Computational modeling; simulation)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11575021, U1530401, and U1430237) and the National Research Foundation of Korea (Grant Nos. NRF-2017R1A2B2008483 and NRF-2016R1A6A3A04010213).

Corresponding Authors: Haiguang Liu
E-mail: hgliu@csrc.ac.cn

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Yang Wang(王洋), Cecylia Severin Lupala, Ting Wang(王亭), Xuanxuan Li(李选选), Ji-Hye Yun, Jae-hyun Park, Zeyu Jin(金泽宇), Weontae Lee, Leihan Tan(汤雷翰), Haiguang Liu(刘海广) A computational study of the chemokine receptor CXCR1 bound with interleukin-8 2018 Chin. Phys. B 27 038702

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A computational study of the chemokine receptor CXCR1 bound with interleukin-8

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