Table 2.

MOE binding energies S (Kcal mol⁻¹) of best binding pose for compounds 3, 16, 23, 24, 25, 29, 40 and native ligands into 7BQY and 7bV2 (London dG as score function)

Comp	Protein	Receptor	Distance (Å)	S (London dG)
3	7BQY	Glu166-Gln189-Gly143-Ser144	2.9, 2.9, 3.2, 3.2	− 8.3
	7BV2	Arg553-Arg553-Arg553-Arg553-Arg624-Ser759	3.1, 3.2, 3.2, 2.7, 3.2, 2.9	− 8.7
16	7BQY	Glu166-Glu166-His164-Gln189-Gly143-Thr26	3.3, 4.5, 3.1, 4.2, 3.7, 2.6	− 9.1
	7BV2	Arg553-Arg553-Arg553-Arg553-Arg553-Arg553-Asp623-Asp760-Ser814	2.9, 3.6, 3.8, 2.9, 3.0, 3.5, 3.1, 2.9, 2.8	− 8.5
23	7BQY	Glu166-Glu166-Glu166-Glu166-Glu166-phe140-Gln189-Met49-Glu47-Glu47-Glu47-Glu47-Glu47-Glu47	2.99-3.01-3.79-3.26-3.9-3.26-3.13-4.06-3.3-3.3-3.52-2.9-2.9-3.6	− 9.0
	7BV2	Arg553-Arg553-Thr680- Asp623-Asp623-Asp623-Asp623-Asp684-Ser682	2.97, 2.83, 3.19, 3.38, 3.38, 3.24, 3.24, 2.9, 2.87	− 8.11
24	7BQY	Glu166-Glu166-Glu166-Glu166-Glu166-Glu166-phe140-Gly143-Gln189-Gln189	3.4, 3.4, 3.2, 3.6, 3.9, 2.7, 3.0, 2.8, 3.2, 3.0	− 8.5
	7BV2	Thr680-Ser682-Arg553-Cys813-Cys813-Leu758-Asp618-Asp618-Asp618-Asp618-Asp760-Asp760-Asp760-Asp760-Asp760-Asp760-Asp760	3.1, 3.6, 3.6, 3.6, 3.6, 4.2, 2.9, 3.8, 3.5, 2.8, 2.8, 3.5, 3.5, 3.0, 3.9, 3.0, 2.9, 2.9	− 8.3
25	7BQY	Glu166-Thr190-Asn119	3.9, 2.9, 3.0	− 7.9
	7BV2	Asp760-Arg553-Arg553-Lys621	3.0, 2.8, 3.0, 3.8	− 8.2
29	7BQY	Glu166-Gln192-His41-Cys145-His41	2.8, 3.2, 3.1, 3.4, 3.1	− 7.7
	7BV2	Arg553-Arg553-Arg553-Arg553-Arg553-Arg553-Arg553-Arg624-Arg624	2.9, 2.9, 3.1, 3.2, 3.4, 3.7, 2.8, 2.9, 2.9	− 8.3
40	7BQY	Ser144-Gly143-Cys145-Gln189	3.3, 3.1, 3.5, 2.7	− 7.9
	7BV2	Arg553-Arg553-Asp760-Arg836	3.2, 3.0, 3.2, 4.1	− 8.2
Ligands	7BQY	Glu166-Glu166-Glu166-Gln189-His163-His164-Cys145-Gln189-Thr190-Ala191-Thr26-Thr25	3, 2.7, 2.6, 3.2, 2.5, 3.0, 3.1, 3.2	− 7.8
	7BV2	Arg553-Arg553-Arg553-Arg553-Arg553-Asp623-Asn691-Ser759-Ser682	2.3, 2.4, 2.3, 2.4, 3.9, 2.3, 2.7, 2.6, 4.1	− 5.9