Experimentally guided computational antibody affinity maturation with de novo docking, modelling and rational design
Fig 2
(A) Sequence alignment of human and mouse CCL20 with vMIP-II; identical residues are highlighted in green. (B) Binding specificity of AB1 antibody to murine (blue line) but not human (red line) CCL20. AB1 also blocked the interaction between muCCL20 and its receptor muCCR6 (black line). (C) Structural alignment of muCCL20 (white) with the CXCR4 (grey) and vMIP-II (black) co-crystal structure, 4RWS. (D) Top five highest-ranked antibody-muCCL20 docked poses, 1904 (red), 1704 (orange), 1843 (yellow), 1334 (green), and 1644 (blue), (E) aligned to vMIP-II in the surrogate receptor ligand complex.