Figure 2. The structural characteristics of TH287-MTH1, TH588-MTH1 and TH650-MTH1 complexes from 0 ns to 200 ns.

The carbon atoms of the methyl substituent of TH287, the cyclopropyl substituent of TH588 and the oxetanyl ring of TH650 are highlighted in yellow. Loop 1 (residues 23–29) and loop 2 (residues 139–143) located in the lids of the binding pocket are also highlighted.