Binding information for 4kqo_ligand_2_14.mol2(FDBF01099)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kqo_ligand_2_14.mol2 | 4kqo | 0.882353 | -6.54 | c1(ccccc1)CC(=O)N | 10 |
Structure and binding mode of 4kqo_ligand_2_14.mol2(FDBF01099)
Important binding residues for 4kqo_ligand_2_14.mol2(FDBF01099)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kqo | VAL333 | -0.91 | -0.16 | -1.07 | 0.08 | -0.99 |
| 4kqo | ASN351 | 0.06 | -4.67 | -4.61 | 2.30 | -2.31 |
| 4kqo | ALA488 | -0.51 | -0.16 | -0.67 | 0.19 | -0.48 |
| 4kqo | ARG489 | -1.07 | 0.24 | -0.83 | 0.12 | -0.71 |
| 4kqo | TYR503 | -0.70 | -0.18 | -0.88 | 0.44 | -0.44 |
