The crystal structures of human FcγRIIIa in complex with Fc (PDB ID: 3SGJ) and human FcγRIIb in complex with Fc (PDB ID: 3WJJ) were used in the modeling. The structures were prepared with the “Protein Preparation Wizard” in Schrödinger (2020-2) (Protein Preparation Wizard; Epik, Schrödinger, LLC, New York, NY, 2016; Impact, Schrödinger, LLC, New York, NY, 2016; Prime, Schrödinger, LLC, New York, NY, 2020.). The residues Q38, Q74, V158, Q169 on FcγRIIIa in 3SGJ and D238 on Fc in 3WJJ were mutated back to their wild-type residues respectively. Then they were refined using “Predict Side Chains” (Schrödinger Release 2020-2: Prime, Schrödinger, LLC, New York, NY, 2020) with backbone sampling. The virtual mutation calculation was performed with “Residue Scanning Calculations” in Schrödinger (Schrödinger Release 2020-2: BioLuminate, Schrödinger, LLC, New York, NY, 2020). The mutated residue and nearby residues were refined with “side-chain prediction with backbone sampling”. The residues within 6 Å were refined to handle mutations in flexible hinge region.

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