Fig. 4.

(A) $\mathrm{\Delta }{G}_{\text{bind}}^{\text{residue}}$ of CendR heptapeptide (left), EG00229 (middle), and EG01377 (right) in complex with NRP1 b1 coagulation factor domain. (B) Representative structures showing the ligand orientation in NRP1 b1 domain drawn from the last MD snapshot. The contributing residues of NRP1 involved in the binding of all studied ligands are colored according to their $\mathrm{\Delta }{G}_{\text{bind}}^{\text{residue}}$ values, where the highest to lowest free energies are shaded from white to red, respectively. (C) Electrostatic (ΔE_ele + ${\mathrm{\Delta }G}_{\text{solv}}^{\text{polar}}$, purple) and vdW (ΔE_vdW + ${\mathrm{\Delta }G}_{\text{solv}}^{\text{nonpolar}}$, magenta) energy contributions from each residue of NRP1 b1 domain to the binding of CendR (left), EG00229 (middle), and EG01377 (right).