Peptides Trapping Dioxins: A Docking-Based Inverse Screening Approach

Table 1

Top ranked peptides selected after each screening step. Peptide-ligand complex average binding score was calculated using 10 conformers for each peptide versus all the 189 ligands. Peptides were sorted by average binding score over all the 189 ligands. The peptides rank and binding score versus the 113 PCDFs or the 76 PCDDs were also reported (rank and score columns). In parentheses the number of structures selected after each screening stage.

Peptide	PCDFs		PCDDs		Total	Peptide	PCDFs		PCDDs		Total
	Rank	Score	Rank	Score	Score		Rank	Score	Rank	Score	Score
First screening (top 30 ranked structures)
LFQGW	1	−3.88	1	−2.74	−3.42	DFQGW	17	−0.16	15	1.86	0.65
TFQGW	2	−2.15	2	−0.27	−1.39	WFQGP	18	0.09	14	1.83	0.79
NFQGW	3	−1.90	4	−0.03	−1.15	SFQGW	19	0.13	16	1.95	0.86
QFQGW	7	−1.16	3	−0.05	−0.71	YFQGW	15	−0.19	37	3.44	1.27
WFQGF	4	−1.58	11	1.50	−0.34	LFQGY	22	0.26	22	2.81	1.28
WFQGY	5	−1.48	8	1.36	−0.34	NFQGD	21	0.24	26	3.03	1.36
EFQGW	6	−1.19	6	1.35	−0.17	YFQGY	23	0.27	28	3.12	1.42
VFQGW	8	−1.14	10	1.45	−0.10	NFQGF	24	0.36	29	3.14	1.48
IFQGW	10	−0.77	7	1.35	0.08	WFQGH	20	0.16	41	3.53	1.52
NFQGY	9	−1.03	18	1.99	0.18	IFQGY	30	0.74	31	3.24	1.75
MFQGW	14	−0.25	5	0.92	0.22	FFQGY	26	0.57	40	3.51	1.75
AFQGW	11	−0.56	9	1.44	0.24	GFQGW	40	1.31	20	2.46	1.77
WFQGW	13	−0.53	13	1.82	0.42	KFQGW	43	1.34	19	2.44	1.78
DFQGY	12	−0.56	17	1.97	0.46	NFQGT	27	0.64	43	3.66	1.85
PFQGW	16	−0.17	12	1.75	0.60	DFQGQ	29	0.69	42	3.65	1.88
Second screening (top 10 ranked structures)						Third screening (top 10 ranked structures)
WFQPW	1	−7.18	3	−4.58	−6.13	EWFQPW	1	−13.71	1	−11.44	−12.80
NFQPW	2	−6.85	2	−4.90	−6.07	QWFQPW	2	−13.36	2	−11.08	−12.45
DFQPW	4	−6.43	1	−4.93	−5.82	CWFQPW	4	−12.92	3	−10.48	−11.94
WFQPY	3	−6.50	5	−4.34	−5.63	MWFQPW	3	−12.93	4	−10.35	−11.89
WFQPF	5	−6.30	6	−4.07	−5.40	NWFQPW	5	−12.69	5	−10.29	−11.73
QFQPW	6	−5.99	4	−4.38	−5.34	DWFQPW	6	−11.97	6	−10.08	−11.21
SFQWW	8	−5.62	10	−3.28	−4.68	IWFQPW	7	−11.59	7	−9.51	−10.76
TFQWW	7	−5.78	15	−3.03	−4.68	AWFQPW	8	−11.21	8	−9.33	−10.45
NFQWF	9	−5.53	13	−3.13	−4.56	CNFQPW	9	−10.89	9	−8.92	−10.10
NFQYF	12	−5.16	9	−3.43	−4.46	DDFQPW	10	−10.77	10	−8.89	−10.01