Binding information for 3cda_ligand_2_47.mol2(FDBF00681)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cda_ligand_2_47.mol2 | 3cda | 1 | -5.71 | C(CO)CO | 5 |
Structure and binding mode of 3cda_ligand_2_47.mol2(FDBF00681)
Important binding residues for 3cda_ligand_2_47.mol2(FDBF00681)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cda | ARG590 | 0.04 | -7.51 | -7.47 | 4.48 | -2.99 |
| 3cda | MET657 | -0.43 | -0.12 | -0.55 | 0.18 | -0.37 |
| 3cda | ASP690 | 0.17 | -6.17 | -6 | 5.65 | -0.35 |
| 3cda | LYS691 | -0.05 | -4.63 | -4.68 | 0.94 | -3.73 |
| 3cda | HIS752 | -0.62 | 0.13 | -0.49 | 0.17 | -0.33 |
| 3cda | ASN755 | -0.03 | -2.14 | -2.17 | -0.31 | -2.49 |
| 3cda | LEU853 | -0.51 | 0.05 | -0.46 | -0.11 | -0.58 |
