Binding information for 4kqq_ligand_2_14.mol2(FDBF01099)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kqq_ligand_2_14.mol2 | 4kqq | 0.882353 | -6.61 | c1(ccccc1)CC(=O)N | 10 |
Structure and binding mode of 4kqq_ligand_2_14.mol2(FDBF01099)
Important binding residues for 4kqq_ligand_2_14.mol2(FDBF01099)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kqq | VAL333 | -1.16 | -0.22 | -1.38 | 0.12 | -1.26 |
| 4kqq | ASN351 | -0.39 | -3.00 | -3.39 | 1.71 | -1.67 |
| 4kqq | ALA488 | -0.59 | -0.16 | -0.75 | 0.30 | -0.46 |
| 4kqq | ARG489 | -1.89 | -0.16 | -2.05 | 0.71 | -1.34 |
| 4kqq | PHE533 | -0.64 | 0.07 | -0.57 | 0.06 | -0.51 |
