Peptide binding to HLA-DP proteins at pH 5.0 and pH 7.0: a quantitative molecular docking study

BMC Structural Biology

Table 8 Pair energies in peptide binding pocket 6

DP chain	position	aa	peptide position	aa	E_total	E_atr	E_rep	E_sol	E_hbnd
A	9	Tyr	6	Phe	−0.01	−0.04	0	0.03	0
A	11	Ala	6	Phe	−0.31	−0.36	0	0.05	0
A	22	Phe	6	Phe	−0.17	−0.16	0	0	0
A	62	Asn	6	Phe	−1.09	−2.44	1.00	1.74	−1.39
A	63	Ile	6	Phe	−0.01	−0.01	0	0	0
A	65	Ile	6	Phe	−1.15	−1.38	0.02	0.22	0
A	66	Leu	6	Phe	−0.76	−1.33	0.77	−0.21	0
A	69	Asn	6	Phe	0.02	−0.05	0	0.06	0
B	11	Gly	6	Phe	−0.66	−0.82	0	0.17	0
B	12	Arg	6	Phe	−0.21	−0.29	0	0.08	0
B	13	Gln	6	Phe	−0.31	−1.56	0	1.25	0
B	26	Glu	6	Phe	−0.03	−0.06	0	0.04	0
B	28	Tyr	6	Phe	−0.50	−1.43	0.35	0.58	0
sum					−5.18	−9.93	2.14	4.01	−1.39

ISSN: 1472-6807