Molecular Dynamics Simulation of HIV Fusion Inhibitor T-1249: Insights on Peptide-Lipid Interaction

Table 2

Average number of H bonds between T-1249 aminoacid residues (or some relevant aminoacid residues) and relevant atoms in the bilayer structure.

	Phosphate O atoms		O16 (carbonyl O atom of sn-2 chain)		OH Chol
	POPC	POPC : Chol	POPC	POPC : Chol	POPC : Chol
T-1249	9.62±0.63	5.60±1.09	1.63±0.22	0.75±0.13	0.86±0.10
Trp 01	0.44±0.33	—	—	—
Gln 02	0.15±0.29	—	—	—
Trp 04	1.02±0.05	0.05±0.04	—	—	0.86±0.10
Gln 06	1.01±0.04	—	—	—
Gln 14	1.01±0.02	—	—	—
Gln 16	—	0.02±0.03	—	—
Gln 18	1.01±0.02	0.87±0.31	—	—
Gln 19	1.00±0.00	—	—	—
Lys 21	—	1.02±0.04	—	0.75±0.13
Asn 22	—	0.98±0.04	—	—
Gln 27	0.65±0.17	0.06±0.13	—	—
Lys 31	1.19±0.15	1.46±0.66	—	—
Trp 32	0.99±0.07	—	—	—
Ser 34	—	0.01±0.03	—	—
Trp 36	—	0.94±0.37	0.81±0.13	—
Trp 38	0.02±0.05	0.03±0.05	0.83±0.15	—