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

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

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
  1. 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.