Binding information for 3cdb_ligand_3_19.mol2(FDBF02411)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cdb_ligand_3_19.mol2 | 3cdb | 1 | -5.78 | C(CO)C[NH+]1CCCC1 | 9 |
Structure and binding mode of 3cdb_ligand_3_19.mol2(FDBF02411)
Important binding residues for 3cdb_ligand_3_19.mol2(FDBF02411)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cdb | ASN755 | -0.11 | -1.52 | -1.63 | -0.53 | -2.15 |
| 3cdb | LEU853 | -1.49 | 0.04 | -1.45 | -0.14 | -1.58 |
| 3cdb | MET657 | -0.66 | 1.18 | 0.52 | -0.91 | -0.39 |
| 3cdb | LYS691 | 0.62 | -4.54 | -3.92 | 0.73 | -3.20 |
