Binding information for 3cda_ligand_3_156.mol2(FDBF00682)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cda_ligand_3_156.mol2 | 3cda | 1 | -6.02 | C[C@H](CCO)O | 6 |
Structure and binding mode of 3cda_ligand_3_156.mol2(FDBF00682)
Important binding residues for 3cda_ligand_3_156.mol2(FDBF00682)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cda | ARG590 | -0.02 | -7.36 | -7.38 | 4.46 | -2.91 |
| 3cda | MET657 | -0.45 | -0.09 | -0.54 | 0.17 | -0.36 |
| 3cda | ASP690 | 0.15 | -6.39 | -6.24 | 5.89 | -0.35 |
| 3cda | LYS691 | -0.15 | -4.75 | -4.9 | 0.85 | -4.05 |
| 3cda | HIS752 | -0.84 | 0.17 | -0.67 | 0.24 | -0.43 |
| 3cda | ASN755 | -0.16 | -2.26 | -2.42 | -0.31 | -2.74 |
| 3cda | LEU853 | -0.84 | 0.05 | -0.79 | -0.12 | -0.92 |
