Binding information for 4gql_ligand_7_646.mol2(FDBF00348)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gql_ligand_7_646.mol2 | 4gql | 1 | -6.60 | CC(C(=O)N[C@H](C(=O)NC)C)C | 12 |
Structure and binding mode of 4gql_ligand_7_646.mol2(FDBF00348)
Important binding residues for 4gql_ligand_7_646.mol2(FDBF00348)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gql | GLY179 | -0.65 | -1.71 | -2.36 | 1.49 | -0.87 |
| 4gql | ILE180 | -1.54 | -1.92 | -3.46 | 0.75 | -2.71 |
| 4gql | LEU181 | -1.49 | -3.58 | -5.07 | 1.40 | -3.66 |
| 4gql | PRO238 | -0.72 | -0.68 | -1.4 | 0.83 | -0.57 |
| 4gql | THR239 | -0.86 | -3.47 | -4.33 | 1.94 | -2.38 |
| 4gql | TYR240 | -0.87 | -2.41 | -3.28 | 1.10 | -2.18 |
