Table 4.
The binding energy of interacted residues of receptors proteins of M. tuberculosis with diverse phytomolecules.
| Interactions | Bond Type | Resides and Their Legends | Binding Energy (kcal/mol) |
|---|---|---|---|
| Alliin with 3pty | Hydrogen bond | GLY921, GLY1058 | −5.11 |
| Hydrophobic bond | VAL920, TRP1057 | ||
| Polar bond | ASN928, SER1047 | ||
| Charged bond | ARG927, ARG930, ARG1055, ASP1056 | ||
| Aloin with 3pty | Hydrophobic bond | LEU871, PRO872, LEU933, ILE936, ALA940 | −6.3 |
| Polar bond | THR873, GUN876, SER934, SER938 | ||
| Charged bond | GLU875, ARG879 | ||
| EMB with 3pty | Hydrogen bond | GLY921, GLY1058 | −6.16 |
| Hydrophobic bond | TYR841, ALA922, PRO1013, ALA1046, TRP1057, ALA1059, | ||
| Polar bond | ASN928, SER1047 | ||
| Charged bond | ARG930, ASP1014, ASP1056 | ||
| ISN with 3pty | Hydrogen bond | GLY1058 | −5.5 |
| Hydrophobic bond | VAL920, VAL1045, ALA1046, TRP1057, ALA1059, LEU1060 | ||
| Polar bond | ASN928, THR1044, SER1047 | ||
| Charged bond | ARG930, ARG1055, ASP1056 | ||
| Octyl-β-d-Glucopyranoside with 3pty | Hydrogen bond | GLY921, GLY1058 | −6.22 |
| Hydrophobic bond | PRO840, TYR841, VAL920, ALA922, TRP926, VAL1045, ALA1046, TYR1048, TRP1057, ALA1059, LEU1060 | ||
| Polar bond | ASN928, THR1044, SER1047 | ||
| Charged bond | ARG927, ARG930 | ||
| Oleanolic acid with 3pty | Hydrophobic bond | LEU871, PRO872, LEU933, ILE936, PRO937, ALA940, ILE965 | −9.69 |
| Polar bond | GLN876, SER938, THR939 | ||
| Charged bond | GLU875, ARG879 | ||
| Phytol with 3pty | Hydrogen bond | GLY825 | −4.58 |
| Hydrophobic bond | ALA1042, TYR841, PRO840, LEU839, TRP926 | ||
| Polar bond | THR1043, THR1044, ASN842 | ||
| Charged bond | ARG1041, ARG838 | ||
| Alliin with 3zxr | Hydrogen bond | GLY307 | −3.09 |
| Hydrophobic bond | LEU310, PRO314, LEU340, PRO417, PRO397 | ||
| Polar bond | HID311, HID312, GLN398 | ||
| Charged bond | ARG429 | ||
| Aloin with 3zxr | Hydrophobic bond | MET263, PRO266, LEU267, VAL142, PHE144, TYR153, VAL463, VAL324 | −5.41 |
| Polar bond | SER143, HIS468, HIS468, ASN325 | ||
| Charged bond | LYS265, LYS328, GLU154 | ||
| EMB with 3zxr | Hydrophobic bond | VAL155, TRP162, ALA170 | −5.53 |
| Polar bond | ASN163 | ||
| Charged bond | GLU154, ASP156 | ||
| ISN with 3zxr | Hydrogen bond | GLY177 | −5.08 |
| Hydrophobic bond | TYR178, PRO174, PRO191 | ||
| Polar bond | ASN175, GLN194 | ||
| Charged bond | LSY179, ARG176, GLU169 | ||
| Octyl-β-d-glucopyranoside with 3zxr | Hydrophobic bond | VAL155, TYR153, PRO266, LEU267, PHE268, TRP162 | −3.63 |
| Polar bond | HIS182 | ||
| Charged bond | GLU154 | ||
| Oleanolic acid with 3zxr | Hydrophobic bond | PHE10, ALA13, VAL18, PHE42, ALA39 | −7.97 |
| Charged bond | LYS14, LYS17 | ||
| Phytol with 3zxr | Hydrogen bond | GLY131 | −4.74 |
| Hydrophobic bond | TRP282, TYR230, PHE232, ALA132, TYR129 | ||
| Polar bond | HIS278, SER280, ASN229 | ||
| Charged bond | GLU133, ARG347, ARG352, ARG364, GLU214, LYS215 | ||
| Alliin with 4ow8 | Hydrogen bond | GLY191 | −4.75 |
| Hydrophobic bond | ALA194 | ||
| Polar bond | GLN188, HID192 | ||
| Charged bond | ASP193, LYS164, ARG140 | ||
| Aloin with 4ow8 | Hydrogen bond | GLY100 | −5.4 |
| Hydrophobic bond | VAL98, LEU97, LEU148, ILE19, ALA20 | ||
| Polar bond | ASN99 | ||
| Charged bond | GLU96, GLU29 | ||
| EMB with 4ow8 | Hydrophobic bond | ALA194, VAL166, ALA168 | −4.94 |
| Polar bond | GLN188 | ||
| Charged bond | ASP193, LYS164, ASP167 | ||
| ISN with 4ow8 | Hydrogen bond | GLY161 | −5.48 |
| Hydrophobic bond | MET95, LEU93, ALA62, ILE162, PHE160, ILE157, VAL76, ALA74 | ||
| Polar bond | THR65, THR158 | ||
| Charged bond | GLU61, ASP159 | ||
| Octyl-β-d-glucopyranoside with 4ow8 | Hydrogen bond | GLY191 | −4.36 |
| Hydrophobic bond | VAL166, ALA168, ALA169, PRO170, VAL171, ALA194, MET176, VAL177, MET178 | ||
| Polar bond | HIS192, GLN188 | ||
| Charged bond | LYS164, ASP167 | ||
| Oleanolic acid with 4ow8 | Hydrophobic bond | PRO216, PHE217, ALA218, PRO238, LEU237, PRO236, PRO235, TYR208 | −9.38 |
| SER212 | |||
| Polar bond | LYS214, ARG215, LYS228 | ||
| Phytol with 4ow8 | Hydrogen bond | GLY191, GLY161 | −5.3 |
| Hydrophobic bond | ALA194, ILE184, VAL171, PRO170, ALA169, ALA168, ALA165, MET176, VAL177 | ||
| Polar bond | GLN188, HIS192 | ||
| Charged bond | ASP193, ASP167, LYS164, GLU61, ARG57, ARG140 | ||
| Alliin with 5kwa | Hydrogen bond | GLY159 | −4.01 |
| Hydrophobic bond | VAL158, VAL222 | ||
| Polar bond | THR224 | ||
| Charged bond | GLU160, LYS225, ASP223 | ||
| Aloin with 5kwa | Hydrophobic bond | PRO191, LEU192, ILE193, PHE230, PRO234, LEU214 | −4.0 |
| Charged bond | GLU231, ARG232, ARG212 | ||
| EMB with 5kwa | Hydrophobic bond | LEU241, LEU243 | −4.58 |
| Polar bond | ASN331 | ||
| Charged bond | ASP240, GLU244, GLU245, GLU336, LYS333 | ||
| ISN with 5kwa | Hydrophobic bond | PRO191, LEU192, PRO211 | −3.7 |
| Charged bond | ARG232, GLU231, ARG212 | ||
| Octyl-β-d-glucopyranoside with 5kwa | Hydrogen bond | GLY296, GLY298, GLY516 | −2.61 |
| Hydrophobic bond | CYS297, LEU301, ALA517 | ||
| Polar bond | THR300, ASN416 | ||
| Charged bond | LYS299, ASP371, GLU372 | ||
| Oleanolic acid with 5kwa | Hydrophobic bond | PRO285, LEU283, PRO271 | −6.8 |
| Polar bond | SER282 | ||
| Charged bond | ARG284, ARG279, GLU407, LYS275 | ||
| Phytol with 5kwa | Hydrophobic bond | LEU561, PRO562, PRO567, TRP570, ILE599 | −3.02 |
| Polar bond | ASN563, THR565, ASN566, THR601 | ||
| Charged bond | ASP560, ARG597, ASP600 |