2. Critical Residues within the Nanobodies Were Identified through Molecular Dynamics Simulations .
| Nanobody | Key Resides in the nanobody |
|---|---|
| Nb60 | TRP118, GLU44, TYR121, ARG45, ASP102, TYR119, GLU104, ASP100, TYR122, ASP62 |
| Nb65 | TYR114, ARG27, TYR115, ASP99, TYR112, GLN3, GLN1, ARG106, TYR32, TYR111 |
| Nb108 | ASP101, ASP100, GLN1, SER31, ARG27, GLU102, TRP53, PHE32, LEU104, TYR59 |
a
Residues were selected based on their high contact persistence, defined as repeated participation in interfacial contacts over a substantial fraction of the MD trajectory, rather than isolated interactions observed in single docking pose.