Binding information for 4q1c_ligand_3_0.mol2(FDBF00215)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4q1c_ligand_3_0.mol2 | 4q1c | 1 | -6.29 | C(CO)Oc1ccccc1 | 10 |
Structure and binding mode of 4q1c_ligand_3_0.mol2(FDBF00215)
Important binding residues for 4q1c_ligand_3_0.mol2(FDBF00215)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4q1c | MET85 | -1.16 | 0.49 | -0.67 | -0.12 | -0.79 |
| 4q1c | PRO89 | -1.56 | -0.17 | -1.73 | 0.02 | -1.71 |
| 4q1c | LEU141 | -0.66 | -0.23 | -0.89 | 0.28 | -0.60 |
| 4q1c | SER146 | 0.40 | -3.73 | -3.33 | 1.34 | -1.99 |
| 4q1c | ILE200 | -0.33 | -0.23 | -0.56 | 0.10 | -0.46 |
