TABLE 6.

The analysis of the H-bonds occupancy during the MD simulation process for D9/JAKs.

Complex	Donor	Acceptor	Occupancy (%)
D9/JAK1	D9	Leu881	24.23 ± 13.86
	Lys908	D9	2.60 ± 3.11
	Ser963	D9	2.40 ± 3.25
	D9	Glu966	2.33 ± 10.64
D9/JAK2	D9	Leu855	34.10 ± 8.38
	Lys882	D9	2.04 ± 2.99
	D9	Asp939	0.03 ± 0.00
D9/JAK3	D9	Asp912	63.41 ± 25.25
	Lys855	D9	53.64 ± 7.27
	Cys909	D9	11.14 ± 5.60
	Asn832	D9	7.33 ± 7.23

*The occupancy of the H-bonds was calculated based on the last 100 ns of the MD trajectory using VMD software. The uncertainties of the occupancies were defined as $\text{SD}=\sqrt{\frac{1}{n}{\sum }_{i=0}^n{\left(x_i-\overline{X}\right)}^2}$.