Binding information for 3cct_ligand_4_175.mol2(FDBF00156)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cct_ligand_4_175.mol2 | 3cct | 1 | -6.01 | C(CO)[C@@H](CC)O | 7 |
Structure and binding mode of 3cct_ligand_4_175.mol2(FDBF00156)
Important binding residues for 3cct_ligand_4_175.mol2(FDBF00156)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cct | ASN755 | -0.42 | -1.89 | -2.31 | -0.35 | -2.67 |
| 3cct | LEU853 | -0.84 | 0.00 | -0.84 | -0.11 | -0.94 |
| 3cct | ARG590 | 0.73 | -7.53 | -6.8 | 4.18 | -2.62 |
| 3cct | ASP690 | 0.26 | -6.78 | -6.52 | 5.87 | -0.65 |
| 3cct | LYS691 | -0.07 | -4.11 | -4.18 | 0.36 | -3.82 |
