Binding information for 3cda_ligand_4_316.mol2(FDBF00156)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cda_ligand_4_316.mol2 | 3cda | 1 | -6.02 | C([C@H](CCO)O)C | 7 |
Structure and binding mode of 3cda_ligand_4_316.mol2(FDBF00156)
Important binding residues for 3cda_ligand_4_316.mol2(FDBF00156)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cda | ARG590 | -0.05 | -7.41 | -7.46 | 4.57 | -2.90 |
| 3cda | MET657 | -0.48 | -0.06 | -0.54 | 0.21 | -0.33 |
| 3cda | ASP690 | 0.14 | -6.37 | -6.23 | 5.89 | -0.33 |
| 3cda | LYS691 | -0.14 | -4.84 | -4.98 | 0.76 | -4.21 |
| 3cda | HIS752 | -0.87 | 0.22 | -0.65 | 0.26 | -0.40 |
| 3cda | ASN755 | -0.21 | -2.28 | -2.49 | -0.32 | -2.82 |
| 3cda | LEU853 | -0.97 | 0.03 | -0.94 | -0.12 | -1.06 |
