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.