ArticleComputational and structural biotechnology journal2026
Revisiting the Ofatumumab Epitope on CD20 through Integrative Molecular Dynamics and Flow Cytometry Analyses.
Article in Computational and structural biotechnology journal, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Ofatumumab is a fully human anti-CD20 antibody used in B-cell malignancies and autoimmune disorders, yet its precise epitope recognition remains incompletely defined. Here, molecular dynamics simulations, binding free-energy analyses, and flow cytometry were combined to elucidate the structural basis of CD20 binding. The single-chain variable fragment recognizes a membrane-proximal epitope primarily centered on extracellular loop 2b/extracellular helix 2, stabilized by hydrophobic and electrostatic interactions involving the Y105-Y107-Y169 cluster and Arg228, while mutations at Asp99 and Tyr107 disrupted paratope stability and markedly reduced cellular binding. These results refine the molecular model of ofatumumab single-chain variable fragment-CD20 recognition and provide atomic-level insights that may assist the design of next-generation anti-CD20 and chimeric antigen receptor T-cell therapeutics.
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