Insights into the mechanism of C5aR inhibition by PMX53 via implicit solvent molecular dynamics simulations and docking

Table 1 Residue pairs forming strong intermolecular interactions in binding mode 22

PMX53	C5aR¹
Ac-Phe1	Tyr121, Met120, Arg206, Leu117, Leu209, Trp255, Gly210, Pro214, Ala164, Trp213, Leu167
Orn2	Arg206, Leu117, Tyr258, Ile116, Met120, Pro113
Pro3	Arg206, Tyr258, Ala203, Leu207, Met265
dCha4	Arg206, Phe172, Glu199, Met265, Ala203, Val202, His194
Trp5	Val190, His194, Gly189, Cys188, Asp191, Glu199, Pro113, Met265, Phe172
Arg6	Asp282, Asp191, Met265, Leu278, Leu281, Tyr258, Ile116

¹Intermolecular energies were computed with Eq. (3) and were averaged over the simulation trajectory; only pairs with total energies of at least 1.5 kcal/mol are tabulated. In each line, the C5aR residues are listed in descending order of total interaction energy with the corresponding PMX53 residue. Italics denote C5aR residues engaged in strong polar interactions.

ISSN: 2046-1682