Binding information for 4jq7_ligand_2_12.mol2(FDBF04961)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jq7_ligand_2_12.mol2 | 4jq7 | 0.884615 | -6.71 | C(CO)c1ccccc1 | 9 |
Structure and binding mode of 4jq7_ligand_2_12.mol2(FDBF04961)
Important binding residues for 4jq7_ligand_2_12.mol2(FDBF04961)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jq7 | VAL702 | -0.80 | 0.02 | -0.78 | -0.14 | -0.93 |
| 4jq7 | ALA719 | -0.74 | -0.06 | -0.8 | 0.28 | -0.52 |
| 4jq7 | ILE720 | -0.43 | 0.08 | -0.35 | -0.09 | -0.45 |
| 4jq7 | LYS721 | -1.98 | 1.18 | -0.8 | -0.35 | -1.15 |
| 4jq7 | MET742 | -0.48 | -0.55 | -1.03 | 0.69 | -0.34 |
| 4jq7 | LEU764 | -0.93 | -0.00 | -0.93 | 0.14 | -0.80 |
| 4jq7 | ILE765 | -0.35 | -0.12 | -0.47 | 0.03 | -0.45 |
| 4jq7 | LEU820 | -0.42 | -0.14 | -0.56 | 0.03 | -0.53 |
