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

Wang Yang¹, Severin Lupala Cecylia¹, Wang Ting², Li Xuanxuan^{1, 3}, Yun Ji-Hye⁴, Park Jae-hyun⁴, Jin Zeyu⁴, Lee Weontae⁴, Tan Leihan^{1, 5}, Liu Haiguang^{1, †}

(color online) The stability of the CXCR1-IL8 complexes in four different models. (a), (c), (e), (g) The RMSD with respect to the initial structure for CXCR1 TM domain (blue), RMSD of IL8 after aligning the complex with respect to the initial structure of CXCR1 TM bundle domain (orange), RMSD of IL8 with respect to the initial structure of IL8 (green), and RMSD of the overall CXCR1-IL8 complex (red). (b), (d), (f), (h) The 2D-RMSD plot for pairwise conformation comparison of the overall complex. (a), (b) WT model 1; (c), (d) WT model 2; (e), (f) extended model; and (g), (h) hybrid model.