Binding information for 4oc6_ligand_4_1939.mol2(FDBF00044)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4oc6_ligand_4_1939.mol2 | 4oc6 | 1 | -5.87 | CN(C=O)C[C@@H](C)O | 8 |
Structure and binding mode of 4oc6_ligand_4_1939.mol2(FDBF00044)
Important binding residues for 4oc6_ligand_4_1939.mol2(FDBF00044)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4oc6 | GLY35 | -0.98 | -1.21 | -2.19 | 0.64 | -1.54 |
| 4oc6 | TYR78 | -1.12 | -2.75 | -3.87 | 1.13 | -2.74 |
| 4oc6 | GLY79 | 0.27 | -2.45 | -2.18 | 0.97 | -1.21 |
| 4oc6 | ILE229 | -0.30 | 1.57 | 1.27 | -1.61 | -0.33 |
| 4oc6 | GLY233 | -0.76 | 0.12 | -0.64 | -0.64 | -1.28 |
