@article{fc65e410570d4035a2f583b1bb141adc,
title = "A computational study of the chemokine receptor CXCR1 bound with interleukin-8",
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",
author = "Yang Wang and \{Severin Lupala\}, Cecylia and Ting Wang and Xuanxuan Li and Yun, \{Ji Hye\} and Park, \{Jae Hyun\} and Zeyu Jin and Weontae Lee and Leihan Tan and Haiguang Liu",
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:
[email protected] 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. Publisher Copyright: {\textcopyright} 2018 Chinese Physical Society and IOP Publishing Ltd.",
year = "2018",
month = mar,
doi = "10.1088/1674-1056/27/3/038702",
language = "English",
volume = "27",
journal = "Chinese Physics B",
issn = "1674-1056",
publisher = "IOP Publishing Ltd.",
number = "3",
}