Binding information for 3cdb_ligand_3_164.mol2(FDBF00155)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cdb_ligand_3_164.mol2 | 3cdb | 1 | -6.04 | C[C@H](CCO)O | 6 |
Structure and binding mode of 3cdb_ligand_3_164.mol2(FDBF00155)
Important binding residues for 3cdb_ligand_3_164.mol2(FDBF00155)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cdb | HIS752 | -0.71 | 0.33 | -0.38 | 0.04 | -0.35 |
| 3cdb | ASN755 | -0.21 | -1.61 | -1.82 | -0.51 | -2.32 |
| 3cdb | LEU853 | -0.91 | 0.04 | -0.87 | -0.10 | -0.98 |
| 3cdb | ARG590 | 0.63 | -6.95 | -6.32 | 3.99 | -2.33 |
| 3cdb | MET657 | -0.50 | 0.25 | -0.25 | -0.14 | -0.39 |
| 3cdb | LYS691 | 0.48 | -4.34 | -3.86 | 0.29 | -3.57 |
