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

Yang Wang, Cecylia Severin Lupala, Ting Wang, Xuanxuan Li, Ji Hye Yun, Jae Hyun Park, Zeyu Jin, Weontae Lee, Leihan Tan, Haiguang Liu

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1 Citation (Scopus)

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.

Original languageEnglish
Article number038702
JournalChinese Physics B
Volume27
Issue number3
DOIs
Publication statusPublished - 2018 Mar

Bibliographical note

Funding Information:
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).

Funding Information:
∗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 author. E-mail: hgliu@csrc.ac.cn

Funding Information:
This computational work is supported by the Tianhe-2JK computing time award at the Beijing Computational Research Center (CSRC) and Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase) under Grant No. U1501501.

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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