. Author manuscript; available in PMC: 2017 Aug 1.

Published in final edited form as: Int Immunopharmacol. 2015 Sep 15;37:43–58. doi: 10.1016/j.intimp.2015.08.036

Table 4.

H-bonding centers of FPR1 and docked natural molecules, as well as energies of H-bond interactions between the indicated centers for the best predicted docking poses.

Compound	Number of H-bonds	Ligand		FPR1 residues		Energy (kcal/mol)
Compound	Number of H-bonds	Center	Type	Center	Type	Energy (kcal/mol)
PP-6	3	m-OH	Acceptor/Donor	Phenolic OH in Tyr257	Donor/Acceptor	1.79
		p-OCH₃	Acceptor	Terminal nitrogen in Arg205	Donor	2.06
		m-OCH₃	Acceptor	Terminal nitrogen in Arg205	Donor	1.18
Cnidimol A	2	CH₂OH	Donor	COOH in Asp106	Acceptor	2.37
Cnidimol A	2	Endocyclic oxygen	Acceptor	OH in Thr265	Donor	2.24
Garcimultiflorone B	1	Endocyclic oxygen	Acceptor	OH in Thr265	Donor	2.50
PL3S	1	CH₂OH	Acceptor/Donor	OH in Thr265	Donor/Acceptor	2.41

Molecular modeling was performed using the Leu101 FPR1 variant.