Binding information for 3cdb_ligand_4_369.mol2(FDBF00156)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cdb_ligand_4_369.mol2 | 3cdb | 1 | -6.07 | C([C@H](CCO)O)C | 7 |
Structure and binding mode of 3cdb_ligand_4_369.mol2(FDBF00156)
Important binding residues for 3cdb_ligand_4_369.mol2(FDBF00156)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cdb | HIS752 | -0.75 | 0.36 | -0.39 | 0.07 | -0.32 |
| 3cdb | ASN755 | -0.26 | -1.65 | -1.91 | -0.52 | -2.43 |
| 3cdb | LEU853 | -1.04 | 0.02 | -1.02 | -0.11 | -1.12 |
| 3cdb | ARG590 | 0.61 | -6.95 | -6.34 | 4.04 | -2.30 |
| 3cdb | MET657 | -0.69 | 0.28 | -0.41 | -0.14 | -0.56 |
| 3cdb | LYS691 | 0.51 | -4.44 | -3.93 | 0.16 | -3.77 |
