Table 2.
Ligand interactions of Lanatoside C with various cell signaling proteins from different pathways and the residues that are forming hydrogen bonds along with amino acids at 4 Å distance.
| S.no | PDB ID | Libdock Score | No. of H Bonds | Interacting Residues |
|---|---|---|---|---|
| 1. | 1BG1 | 170.564 | 5 |
H bonds: GLY373, GLY421, GLN469, ASN472, LYS551. Interacting residues: ASP369, LEU378, ARG379, GLY380, SER381, ARG382, LYS383, GLU415, GLN416, ARG417, CYS418, ASN420, GLY422, ARG423, ILE431, VAL432, THR433, ASN472, CYS550. |
| 2. | 1OVE | 140.632 | 8 |
H bonds: PRO29, VAL30, VAL38, ARG49, GLY110, ALA111, SER154, ALA157. Interacting residues: ASN26, LEU27, SER28, GLY31, ALA40, ALA51, LYS53, HIS107, LEU108, MET109, ASP112, ASN115, ASN155, LEU156, LEU167, ASP168. |
| 3. | 1VKX | 124.57 | 7 |
H bonds: ARG33, THR52, ASN186, ARG187, GLU193, LYS195, ASP217. Interacting residues: LYS28, ARG30, GLY31, MET32, PRO47, SER51, ASP53, LYS56, THR57, ALA188, PRO189, ALA192, LEU194, LYS218. |
| 4. | 1WOK | 180.235 | 7 |
H bonds: ALA755, ASP756, ALA880, PRO881, THR887, TYR907, HIS937. Interacting residues: TYR710, ASN754, GLN759, GLU763, ASP766, LEU769, ASP770, HIS862, SER864, ASN868, ILE872, GLN875, LEU877, ARG878, ILE879, GLY888, TYR889, MET890, PHE891, GLY894, ILE895, TYR896, LYS903, ALA935, GLU988. |
| 5. | 2CBZ | 102 | 4 |
H bonds: GLN713, GLN714, TRP716, GLN718. Interacting residues: TYR710, PRO712, PHE728, SER689. |
| 6. | 2E9P | 161.897 | 5 |
H bonds: GLU17, PRO98, ASP148, GLY150, GLY204. Interacting residues: GLY18, ALA19, TYR20, LYS38, MET42, LYS43, GLU50, ASN51, ILE52, LYS54, GLU55, GLU91, PHE93, ILE96, GLU97, PRO98, LYS132, GLU134, ASN135, LEU151, ALA200, GLU205, LEU206. |
| 7. | 2JDO | 51.2917 | 3 |
H bonds: GLU323, ASP324, ASP326. Interacting residues: THR306, GLU320, VAL321, ASN325, TYR327, GLY328, ASP388, PRO389, LYS390. |
| 8. | CDK4 or CYCLIN D1 | 172.401 | 6 |
H bonds: GLU11, ILE12, GLY13, LYS35, HIS95, ASP158. Interacting residues: ALA10, VAL14, THR19, VAL20, TYR21, ALA33, LYS35, GLU56, VAL72, PHE93, GLU94, VAL96, ASP97, GLN98, ASP99, ARG101, THR102, GLU144, ASN145, LEU147. |
| 9 | 2O21 | 116.154 | 5 |
H bonds: ASP108, GLU111, VAL130, GLU133, ALA146. Interacting residues: PHE101, TYR105, ARG106, ARG107, PHE109, MET112, VAL131, LEU134, PHE147, GLU149, PHE150, VAL153. |
| 10 | 3ALN | 102 | 5 |
H bonds: ILE108, ARG110, GLU179, MET181, SER233. Interacting residues: GLY109, GLY111, VAL116, ALA129, VAL162, MET178, LEU180, SER182, THR183, SER184, ASP186, LYS187, LYS190, ASN234, LEU236, CYS246, ASP247. |
| 11 | 3EYG | 87.0358 | 3 |
H bonds: SER961, GLY962, ARG1007. Interacting residues: ARG879, ASP880, LEU881, PRO960, SER963, LYS965, GLU966, LYS970, ALA1005, ALA1006, TRP1047, GLU1073, SER1080, SER1083, PRO1084, MET1085, ALA1086. |
| 12 | 3L54 | 105 | 7 |
H bonds: ILE703, ALA704, SER706, ARG707, SER753, LYS809, LUY807. Interacting residues: GLY159, TYR160, GLN705, GLN710, LYS750, ALA754, GLU755, LYS756, LYS808, ASP874, LYS875. |
| 13 | 3NUP | 97.4948 | 4 |
H bonds: THR49, GLU51, GLU52, GLN173. Interacting residues: ARG46, VAL47, GLN48, GLY50, GLY53, MET54, PRO55, PHE172, GLN193, ALA248. |
| 14 | 3VVH | 137.537 | 8 |
H bonds: ALA76, GLY77, ASN78, LYS97, GLU144, MET146, SER194. Interacting residues: LEU74, GLY75, GLY79, GLY80, VAL81, VAL82, ALA95, VAL127, MET143, HIS145, GLY149, SER150, GLN153, LYS192, ASN195, LEU197, CYS207, ASP208. |
| 15 | 4JSP | 83.6223 | 5 |
H bonds: ASP2360, VAL2364, ASP2433, THR2434, THR2436. Interacting residues: PRO2116, THR2164, SER2165, LYS2166, ARG2168, ASP2338, HIS2340, ALA2365, THR2367, ARG2368, GLU2369, LYS2370, GLU2373, TYR2542. |