Experimentally guided computational antibody affinity maturation with de novo docking, modelling and rational design
Fig 8
Comparison of minimised docked structure between AB1 and muCCL20 (VH, blue; VL, green; antigen, yellow) with (A) H:R28 and (B) L:Y35 FEP+ output structures (VH, light blue; VL, light green; muCCL20, purple). (C–J) Local structural environment of VH (C–F) and VL (G–J) mutation sites (red) in the docked conformation (C, G), MM conformations (D, H), FEP+ native (E, I) and FEP+ mutant conformations (E, H).