Fig. 5: Structural analysis of optimized CR3022 and anti-5T4 UdAbs.
From: Pretrainable geometric graph neural network for antibody affinity maturation
a Complex structure of antibody CR3022 and the SARS-CoV-2 RBD used for affinity maturation. The target antigen is colored in red, and the antibody in blue. Mutation sites S100D, S103Y in heavy chain and S33R in light chain are marked in orange. b Complex structure of the single-___domain antibody UdAb and its target oncofetal antigen 5T4. Mutation site S57W is marked in orange. c–e Three mutation sites in the CR3022 triple mutant, namely S100D (c), S103Y (d) in heavy chain, and S33R (e) in light chain. f The S57W mutation site in the UdAb single-point mutant. g Depicts the number of hydrogen bonds between the mutation sites and target antigen in the molecular dynamics simulation of CR3022 and RBD complex. h Depicts the number of hydrogen bonds between mutation sites and target antigen in the molecular dynamics simulation of UdAb and 5T4 complex. g, h Hydrogen bond distributions from wild types are colored in orange, and from mutants are colored in green.
