Table 6 Docking results of NADH, CQ and CQAn inside Hss LDH
Ligand | Intermolecular energy (kcal mol-1) | H-bond energy (kcal mol-1) | Residues and water molecules involved in H-bonds | Distance (Å) | H-bond energy (kcal mol-1) |
|---|---|---|---|---|---|
NADH RMSD 0.956 | -191.613 | -20.561 | Asp119 (2) | 3.085 | -2.500 |
2.817 | -1.588 | ||||
Ser145 | 3.131 | -2.343 | |||
Ala146 | 2.627 | -0.675 | |||
Lys147 | 2.635 | -2.500 | |||
Lys117 | 3.482 | -0.592 | |||
Gly15 | 2.566 | -2.215 | |||
Val14 | 2.851 | -0.277 | |||
Lys16 (2) | 2.940 | -2.500 | |||
2.470 | -0.726 | ||||
(-190.630) | Gly13 | 2.975 | -0.360 | ||
Ala18 | 3.288 | -1.561 | |||
Ser17(2) | 2.794 | -1.529 | |||
3.315 | -1.193 | ||||
H2O | 2.725 | -2.500 | |||
H2O (2) | 3.132 | -2.342 | |||
2.578 | -2.313 | ||||
H2O (3) | 3.359 | -1.203 | |||
2.982 | -2.500 | ||||
3.213 | -1.934 | ||||
CQ | -127.669 | -2.983 | Ala146 | 3.390 | -0.833 |
(-104.576) | Asn116 | 2.785 | -2.149 | ||
H2O | 3.438 | -0.812 | |||
CQAn28 | -123.535 | -3.669 | Ala146 | 3.218 | -1.394 |
(-114.612) | Asp116 | 2.922 | -2.275 | ||
H2O | 3.193 | -2.033 | |||
CQAn33 | -125.365 | -3.298 | Lys147 | 3.551 | -0.143 |
(-112.274) | Ala146 | 3.139 | -1.599 | ||
Asn116 | 3.206 | -1.556 | |||
CQAn34 | -113.935 | -3.842 | Asn116 | 2.974 | -2.074 |
(-104.054) | Ala146 | 3.126 | -1.768 | ||
H2O | 3.204 | -1.979 | |||
CQAn37 | -121.066 | -3.588 | Gly15 | 3.398 | -0.163 |
Asn116 | 3.166 | -1.425 | |||
(-110.364) | Ala146 | 3.051 | -1.904 | ||
Lys147 | 3.573 | -0.010 | |||
CQAn39 | -129.262 | -2.498 | Asn116 | 2.799 | -2.068 |
(-107.522) | Ala146 | 3.493 | -0.430 | ||
CQAn45 | -128.632 | -1.411 | Asn116 | 3.401 | -0.843 |
(-94.840) | Ala146 | 3.420 | -0.569 | ||
H2O | 3.074 | -2.500 |