Multidrug resistance-associated protein 4 is a bile transporter of Clonorchis sinensis simulated by in silico docking

Table 1 Ligand and ligand-binding residues predicted using COACH

Ligand	Region	Consensus binding residues	PDB template
ATP	NBD1	W412, T420, V440, G441, C442, G443, K444, S445, S446, Q473	2CBZ_A
Mg²⁺	NBD1	S445, Q473	2CBZ_A
AMP-PNP^a	NBD2	Y1185, A1192, T1212, G1213, A1214, G1215, K1216, S1217, S1218, V1227, Q1258, E1338, H1369	2ONJ_A
Mg²⁺	NBD2	S1217, Q1258, D1337, E1338, V1367	4FWI_B
2J8	Cavity	L94, P98, M101, S348, L864, I1093, V1097	4M2T_A
QZ59-VAL	Cavity	P98, I1093	4Q9J_A
0JZ	Cavity	Y349, L353, I1093, I1118, V1122	3G61_B

ISSN: 1756-3305