AMB Express

Table 2 Hydrogen bond occupancy during 15–20 ns MD simulation

From: Insights into glycosidic bond specificity of an engineered selective α-L-rhamnosidase N12-Rha via activity assays and molecular modelling

Complexes	Donor	Acceptor	Occupancy (%)
N12–Rha & Hesperidin	Hesperidin O15	Arg248 NH2	12.0
	Hesperidin O2	Tyr293 OH	24.2
	Hesperidin O4	Trp359 NE2	41.3
	Hesperidin O13	Pro537 O	56.9
N12–Rha & Naringin	Naringin O13	Arg248 O	15.7
	Naringin O13	Asp249 O	11.8
	Naringin O6	Trp359 NE1	47.8
	Naringin O12	Pro537 O	31.4
N12–Rha & Myricetrin	Myricetrin O7	Arg248 NH2	10.1
	Myricetrin O7	Asp249 O	8.5
	Myricetrin O8	Pro537 O	43.4
	Myricetrin O5	Arg538 NH2	11.6

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