Binding information for 4gql_ligand_1_3.mol2(FDBF00686)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gql_ligand_1_3.mol2 | 4gql | 1 | -5.94 | n1oc(cc1)C | 6 |
Structure and binding mode of 4gql_ligand_1_3.mol2(FDBF00686)
Important binding residues for 4gql_ligand_1_3.mol2(FDBF00686)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gql | LEU181 | -0.88 | 0.23 | -0.65 | -0.07 | -0.72 |
| 4gql | ALA182 | -0.65 | -0.39 | -1.04 | 0.58 | -0.46 |
| 4gql | THR215 | -0.55 | 0.14 | -0.41 | -0.15 | -0.56 |
| 4gql | HIS218 | -1.98 | -0.30 | -2.28 | 1.57 | -0.71 |
| 4gql | TYR240 | -1.07 | -0.45 | -1.52 | 0.44 | -1.08 |
