Table 2. The hydrogen bonds between substrate and key residues in PTP1B.

Complex	Donor	Acceptor	Distance (Å)a	Angle (°)a	Probability (%)
WT	S216-N-H	PTR-O3P	2.91	144.25	56.51
	A217-N-H	PTR-O1P	3.10	161.41	20.26
	A217-N-H	PTR-O3P	3.21	160.14	63.85
	G218-N-H	PTR-O3P	2.99	131.81	16.76
	I219-N-H	PTR-O2P	2.98	163.46	80.31
	I219-N-H	PTR-O3P	2.90	163.47	14.26
	G220-N-H	PTR-O2P	2.99	161.38	79.07
	G220-N-H	PTR-O3P	2.96	159.26	14.26
	R221-N-H	PTR-O1P	2.95	166.53	80.91
	R221-N-H	PTR-O2P	2.99	165.10	14.16
	R221-NE-HE	PTR-O1P	3.00	161.24	84.51
	R221-NE-HE	PTR-O2P	2.99	158.83	15.53
	R221-NH2-HH21	PTR-O1P	3.00	153.64	21.69
	R221-NH2-HH21	PTR-O3P	2.80	163.60	82.07
D181A	S216-N-H	PTR-O3P	2.91	137.06	30.02
	A217-N-H	PTR-O2P	3.12	153.94	21.39
	A217-N-H	PTR-O3P	3.06	162.49	75.41
	G218-N-H	PTR-O2P	2.96	137.99	64.35
	I219-N-H	PTR-O1P	2.86	155.97	14.86
	I219-N-H	PTR-O2P	2.91	156.18	76.34
	G220-N-H	PTR-O1P	3.07	148.69	23.59
	G220-N-H	PTR-O2P	2.94	162.58	76.81
	R221-N-H	PTR-O1P	3.00	165.61	75.87
	R221-N-H	PTR-O3P	3.02	161.02	14.76
	R221-NE-HE	PTR-O1P	2.92	163.57	79.44
	R221-NE-HE	PTR-O2P	3.07	153.89	12.50
	R221-NH2-HH21	PTR-O1P	3.18	143.25	25.22
	R221-NH2-HH21	PTR-O3P	2.82	163.38	79.81
D181E	S216-N-H	PTR-O3P	2.89	144.44	87.70
	A217-N-H	PTR-O3P	3.18	161.85	89.14
	G218-N-H	PTR-O2P	3.08	131.93	18.66
	I219-N-H	PTR-O2P	2.91	163.59	99.90
	G220-N-H	PTR-O2P	2.92	163.22	99.30
	R221-N-H	PTR-O1P	2.98	166.80	99.53
	R221-NE-HE	PTR-O1P	2.91	165.39	99.47
	R221-NH2-HH21	PTR-O1P	3.38	131.69	23.56
	R221-NH2-HH21	PTR-O3P	2.80	163.55	99.93

^aThe hydrogen bonds are determined by the acceptor…donor atom distance of <0.35 nm and acceptor…H-donor angle of >120 Å.