Binding information for 4kqr_ligand_2_14.mol2(FDBF01099)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kqr_ligand_2_14.mol2 | 4kqr | 0.882353 | -6.56 | O=C(N)Cc1ccccc1 | 10 |
Structure and binding mode of 4kqr_ligand_2_14.mol2(FDBF01099)
Important binding residues for 4kqr_ligand_2_14.mol2(FDBF01099)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kqr | VAL333 | -1.15 | -0.27 | -1.42 | 0.20 | -1.23 |
| 4kqr | ASN351 | -0.35 | -3.10 | -3.45 | 1.86 | -1.59 |
| 4kqr | ALA488 | -0.63 | -0.22 | -0.85 | 0.34 | -0.51 |
| 4kqr | ARG489 | -1.84 | -0.09 | -1.93 | 0.49 | -1.44 |
| 4kqr | TYR503 | -0.62 | -0.22 | -0.84 | 0.45 | -0.39 |
| 4kqr | PHE533 | -0.61 | 0.08 | -0.53 | 0.06 | -0.47 |
