Binding information for 4xcu_ligand_2_0.mol2(FDBF01732)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4xcu_ligand_2_0.mol2 | 4xcu | 0.816327 | -6.46 | O=C(Nc1cccc(c1)C)CC | 12 |
Structure and binding mode of 4xcu_ligand_2_0.mol2(FDBF01732)
Important binding residues for 4xcu_ligand_2_0.mol2(FDBF01732)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4xcu | LEU473 | -1.46 | -0.08 | -1.54 | 0.01 | -1.53 |
| 4xcu | ALA553 | -1.30 | -0.50 | -1.8 | 1.35 | -0.45 |
| 4xcu | ALA554 | -0.65 | 0.55 | -0.1 | -0.42 | -0.52 |
| 4xcu | GLY556 | -0.68 | -0.27 | -0.95 | 0.36 | -0.59 |
| 4xcu | ASN557 | -0.46 | 0.18 | -0.28 | -0.06 | -0.34 |
| 4xcu | LEU619 | -0.57 | 0.09 | -0.48 | -0.04 | -0.51 |
