Binding information for 3cct_ligand_3_100.mol2(FDBF00682)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cct_ligand_3_100.mol2 | 3cct | 1 | -6.00 | C(CO)[C@@H](C)O | 6 |
Structure and binding mode of 3cct_ligand_3_100.mol2(FDBF00682)
Important binding residues for 3cct_ligand_3_100.mol2(FDBF00682)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cct | ASN755 | -0.37 | -1.87 | -2.24 | -0.34 | -2.58 |
| 3cct | LEU853 | -0.72 | 0.01 | -0.71 | -0.10 | -0.81 |
| 3cct | ARG590 | 0.75 | -7.50 | -6.75 | 4.11 | -2.64 |
| 3cct | ASP690 | 0.25 | -6.75 | -6.5 | 5.84 | -0.65 |
| 3cct | LYS691 | -0.05 | -4.08 | -4.13 | 0.47 | -3.66 |
