Binding information for 4oc3_ligand_1_9.mol2(FDBF01929)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4oc3_ligand_1_9.mol2 | 4oc3 | 0.525 | -6.14 | c1(ccco1)C | 6 |
Structure and binding mode of 4oc3_ligand_1_9.mol2(FDBF01929)
Important binding residues for 4oc3_ligand_1_9.mol2(FDBF01929)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4oc3 | PHE209 | -0.88 | -0.25 | -1.13 | 0.12 | -1.02 |
| 4oc3 | ASP387 | -0.02 | -0.05 | -0.07 | -0.33 | -0.40 |
| 4oc3 | GLU425 | -0.68 | -0.52 | -1.2 | 0.23 | -0.97 |
| 4oc3 | LEU428 | -0.70 | 0.05 | -0.65 | -0.04 | -0.69 |
| 4oc3 | SER517 | -0.27 | 0.03 | -0.24 | -0.23 | -0.46 |
| 4oc3 | GLY518 | -0.80 | -0.14 | -0.94 | 0.46 | -0.49 |
| 4oc3 | GLU522 | -0.09 | -0.91 | -1 | 0.69 | -0.31 |
