Binding information for 4l4l_ligand_2_15.mol2(FDBF00182)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4l4l_ligand_2_15.mol2 | 4l4l | 1 | -6.75 | c1ccc(cc1)CNC=O | 10 |
Structure and binding mode of 4l4l_ligand_2_15.mol2(FDBF00182)
Important binding residues for 4l4l_ligand_2_15.mol2(FDBF00182)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4l4l | PHE193 | -1.20 | -0.57 | -1.77 | 0.56 | -1.21 |
| 4l4l | SER241 | -0.47 | 0.44 | -0.03 | -0.57 | -0.60 |
| 4l4l | VAL242 | -1.48 | -0.64 | -2.12 | 0.93 | -1.19 |
| 4l4l | ALA244 | -0.20 | -0.69 | -0.89 | 0.51 | -0.38 |
| 4l4l | SER275 | -0.78 | -1.08 | -1.86 | 1.51 | -0.35 |
| 4l4l | ILE309 | -0.49 | 0.28 | -0.21 | -0.27 | -0.48 |
| 4l4l | ARG311 | -0.33 | -3.12 | -3.45 | 3.00 | -0.45 |
| 4l4l | ILE351 | -0.80 | 0.02 | -0.78 | -0.14 | -0.93 |
| 4l4l | SER17 | -0.14 | 0.56 | 0.42 | -0.75 | -0.34 |
| 4l4l | TYR18 | -1.27 | 0.24 | -1.03 | -0.45 | -1.48 |
