Binding information for 4igt_ligand_3_6.mol2(FDBF00061)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4igt_ligand_3_6.mol2 | 4igt | 1 | -6.34 | C[C@@H](CC)C(=O)O | 7 |
Structure and binding mode of 4igt_ligand_3_6.mol2(FDBF00061)
Important binding residues for 4igt_ligand_3_6.mol2(FDBF00061)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4igt | TYR471 | -1.21 | -1.27 | -2.48 | 1.97 | -0.51 |
| 4igt | LEU671 | -0.45 | -1.04 | -1.49 | 0.89 | -0.61 |
| 4igt | GLY674 | -0.61 | -4.35 | -4.96 | 2.59 | -2.37 |
| 4igt | SER675 | -0.83 | -1.25 | -2.08 | 0.99 | -1.09 |
| 4igt | THR676 | 0.30 | -16.64 | -16.34 | 11.94 | -4.40 |
| 4igt | LEU725 | -0.22 | -2.78 | -3 | 2.08 | -0.92 |
| 4igt | LYS751 | -0.04 | -36.76 | -36.8 | 36.38 | -0.42 |
