Table S1: Interaction energy between pbs, sbs1, and sbs2 of mtbGlgE and 27 known substrates and substrate analogues of α-amylase family proteins.

Serial Number / PDB ID / PDB Ligand ID / Ligand Structure / CDOCKERa / LibDock Score
pbs / sbs1 / sbs2 / pbs / sbs1 / sbs2
1 / 3UEQ / OTU / / -156.0 / -114.5 / … / 148.0 / 120.6 / …
2 / 2PWF / BGC / / -146.6 / -30.1 / -76.9 / 142.1 / 42.82 / 85.4
3 / 1JFH / MA2-MA3 / / -134.3 / -85.4 / … / 135.2 / 89.0 / …
4 / 1VIW / NAG-NAG / / -127.5 / -71.6 / … / 125.2 / 75.7 / …
5 / 2PWE / SUC / / -123.5 / -141.9 / … / 132.5 / 146.0 / …
6 / 1CXL / GLC-GLC-G4D / / -121.3 / -143.5 / … / 126.2 / 150.1 / …
7 / 1NM9 / HMC-AGL-GLC / / -117.1 / -127.2 / … / 124.1 / 129.5 / …
8 / 1CXL / GLC-G4D / / -115.3 / -80.0 / … / 121.4 / 81.7 / …
9 / 3UEQ / BTU / / -114.4 / -101.6 / … / 108.4 / 102.7 / …
10 / 2BHY / TRE / / -112.5 / -78.6 / … / 112.2 / 82.4 / …
11 / 2YA2 / NOJ-GLC / / -106.2 / -93.3 / … / 102.4 / 96.1 / …
12 / 1Z32 / GLC-AGL-HMC / / -105.7 / -98.1 / … / 106.8 / 92.2 / …
13 / 3ZT5 / MAL / / -97.2 / -116.5 / … / 91.4 / 117.2 / …
14 / 1GJW / GLC / / -96.9 / -14.7 / -86.7 / 97.5 / 31.8 / 82.2
15 / 3OLD / NAG / / -95.2 / -68.9 / -91.8 / 102.4 / 78.2 / 101.4
16 / 1JFH / GLC-MA1 / / -95.0 / -91.8 / … / 101.8 / 95.2 / …
17 / 1KCK / GLC-GLC / / -93.1 / -101.0 / … / 96.8 / 108.4 / …
18 / 3BLK / GLC-AGL / / -92.7 / -94.5 / … / 90.4 / 98.8 / …
19 / 3BLK / HMC / / -87.1 / -60.7 / -46.9 / 82.2 / 72.1 / 58.2
20 / 2QPU / QPU / / -72.6 / -81.4 / … / 78.7 / 81.2 / …
21 / 1KCK / GLC-GLC-GLC / / -66.7 / -165.4 / … / 69.0 / 153.3 / …
22 / 2PWG / CTS / / -66.4 / -94.6 / … / 66.8 / 96.4 / …
23 / 1KCK / GLC-G6D-ADH / / -65.8 / -133.5 / … / 67.6 / 142.8 / …
24 / 1CXL / GLF-GLC- G4D / / -63.4 / -124.6 / … / 69.6 / 125.7 / …
25 / 3OLD / GLC-GLC-BGC / / -60.2 / -112.8 / … / 65.4 / 108.8 / …
26 / 1UA3 / MLR / / -38.6 / -120.9 / … / 32.1 / 142.0 / …
27 / 1KCK / BGC-GLC-GLC / / -34.8 / -138.2 / … / 36.4 / 132.9 / …

a CDOCKER interaction energies are shown kcal/mol