A Sequence in the loop domain of hepatitis C virus E2 protein identified in silico as crucial for the selective binding to human CD81
Fig 3
Molecular docking of human and rat CD81s to HCV E2 protein.
Preferable sites of HCV E2 binding with human and rat CD81s are shown in A to C. (A) The HCV E2-site1 loop could bind to human and rat CD81s with similar RDOCK scores (human: −18.3 kcal/mol; rat: −16.2 kcal/mol). (B) The HCV E2-site2 loop was able to dock to human and rat CD81s, but the RDOCK score for human CD81 was more than twice as low as rat CD81 (human: −14.7 kcal/mol; rat: −6.2 kcal/mol). (C) HCV E2 bound to human CD81 with both E2-site1 and E2-site2 loops (RDOCK score: -19.1 kcal/mol). Green: E2-site1; blue: E2-site2; pink: the binding loops of human and rat CD81s.