Table 3.
Bond Type and Bond Distance between ligand molecules with target protein. 4BEM is F-type ATPase, 1J3S is Cytochrome C
| Protein | Compound (distance Å) | Hydrogen bonding | Unfavorable donor-donor | Pi-pi T-shaped | Alkyl | Pi-alkyl | Pi-sigma | Van der Waals | Pi-anion | Carbon Hydrogen |
|---|---|---|---|---|---|---|---|---|---|---|
| 4BEM | Glibenclimide | – | – | PHE31B, PHE48J | ILE44J | PHE31E | – | PHE31F, ILE27E, PHE31D, PHE31C, TYR131J, THR127J, GLY128J, PHE31A, ILE27B, GLY28A, ILE27A, ILE27C, ILE27D, ILE27F | – | GLY45J |
| Quercetin |
ILE27F(2.316) ILE27G(2.371) |
– | PHE31G | – | – | – | PHE31E, ILE27E, GLY28E, GLY30F, PHE31F, PHE31H, GLY28G, GLY28H, PHE31I, ILE27H, ILE27I | – | GLY28F | |
| Tocopherol | ILE27G(2.362) | – | – | PHE48J, PH31A, THR131J | PH31I, PHE31B, ILE27B | – | PHE31G, PHE31F, ILE27I, THR127J, ILE27J, GLY27A, GLY45J, ILE44J, PHE31H, ILE27H, GLY28G, GLY28F | – | – | |
| 1J3S | Glibenclimide | GLN16A(2.026), SER15A(2.194), LYS13A(2.751) | – | – | MET80A | CYS17A, LYS22A | GLN16A (2.711) |
ILE81A, MET12A, ILE11A, THR19A, CYS14A, HIS18A, PHE82A |
GLU21A | – |
| Quercetin | GLN16A | GLN16A | PHE82A | – | CYS17A, | – |
ILE81A, MET80A, HIS18A, CYS14A, LYS13A, VAL83A |
– | – | |
| Tocopherol | – | – | – |
CYS14A, HIS18A, CYS17A |
MET80A, PHE82A, LYS13A, LYS86A, VAL83A |
– |
ARG91A, LYS87A, GLY84A, ILE85A, ILE81A |
– | – |