Binding information for 4yw6_ligand_4_99.mol2(FDBF03583)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4yw6_ligand_4_99.mol2 | 4yw6 | 0.844444 | -5.56 | Oc1ccc(C(=O)NCC)cc1 | 12 |
Structure and binding mode of 4yw6_ligand_4_99.mol2(FDBF03583)
Important binding residues for 4yw6_ligand_4_99.mol2(FDBF03583)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4yw6 | TYR36 | -0.83 | -0.06 | -0.89 | 0.31 | -0.58 |
| 4yw6 | PRO38 | -0.44 | 0.23 | -0.21 | -0.23 | -0.44 |
| 4yw6 | PRO51 | -0.36 | 0.19 | -0.17 | -0.14 | -0.31 |
