Fig. 7: Structural modeling analysis of emibetuzumab mutants with co-optimized affinity and specificity. | Nature Communications

Fig. 7: Structural modeling analysis of emibetuzumab mutants with co-optimized affinity and specificity.

From: Co-optimization of therapeutic antibody affinity and specificity using machine learning models that generalize to novel mutational space

Fig. 7

A Summary of the mutated CDR sites in the three heavy chain CDRs (H1, H2, and H3) for wild-type emibetuzumab and two mutants (EM1 and EM2). B Structural models of wild-type emibetuzumab and EM2 Fv regions. The predicted paratope is located primarily in the H1 and H3 CDRs and overlaps with the mutated sites. The structural models reveal a protruding positively charged patch (blue) in the wild-type antibody, which is located outside the predicted paratope, that is eliminated in the EM2 mutant. Some alterations to the paratope region and adjacent regions are also apparent in the EM2 mutant. The amino acids at the mutated sites in the structural models are colored as blue (Arg), red (Asp and Glu), green (Gly, Ala, Leu, Tyr, Trp) and orange (Ser).

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