Binding information for 4m6q_ligand_2_24.mol2(FDBF00182)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4m6q_ligand_2_24.mol2 | 4m6q | 1 | -6.79 | c1ccc(cc1)CNC=O | 10 |
Structure and binding mode of 4m6q_ligand_2_24.mol2(FDBF00182)
Important binding residues for 4m6q_ligand_2_24.mol2(FDBF00182)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4m6q | PHE193 | -1.06 | -0.61 | -1.67 | 0.62 | -1.06 |
| 4m6q | SER241 | -0.55 | 0.28 | -0.27 | -0.46 | -0.73 |
| 4m6q | VAL242 | -1.33 | -0.59 | -1.92 | 0.88 | -1.05 |
| 4m6q | SER275 | -0.82 | -0.50 | -1.32 | 1.00 | -0.32 |
| 4m6q | ILE309 | -0.48 | 0.24 | -0.24 | -0.27 | -0.51 |
| 4m6q | ARG311 | -0.42 | -3.42 | -3.84 | 3.13 | -0.70 |
| 4m6q | ILE351 | -0.82 | 0.03 | -0.79 | -0.15 | -0.94 |
| 4m6q | TYR18 | -1.36 | -0.16 | -1.52 | -0.05 | -1.57 |
