Interaction and autodock score between α-glucosidase and compound 2.
CtMGAM_3TOP | NtMGAM_2QMJ | |||
---|---|---|---|---|
Sample | Total scorea | Key residues | Total scorea | Key residues |
2 | 6.55 | Asp1157(1.76), Lys1164(2.01), Trp1369(1.84), Glu1451(1.85), Arg1510(1.89), Asp1526(2.20, 2.42, 2.86) | 8.59 | Asp203(1.74, 2.01, 2.98), Asp327(2.24, 2.52, 2.85), Asp443(1.72, 1.92), Arg526(1.91, 2.23), Asp542(2.15, 2.28, 2.35, 3.00, 3.08), His600(2.16) |
Acarboseb | 13.81 | Asp1157(2.03, 2.90), Gln1158(2.25, 2.29), Pro1159(2.37), Lys1164(1.94), Asp1279(1.95, 1.99, 2.85), Asp1526(2.23, 2.65), Phe1560(2.44), His1584(1.95) | 14.28 | Arg202(1.90, 2.31), Asp203(1.94, 2.80), Thr205(1.79, 2.90), Tyr214(2.09), Asp327(1.91, 1.97, 2.99) , Asp443(2.28, 2.92), Asp542(2.07, 2.56, 2.66), His600(2.04) |
aSanitize-Dock scores (total scores) were exhibited in −log10(
bPositive control