Binding information for 3dp9_ligand_4_20.mol2(FDBF01029)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3dp9_ligand_4_20.mol2 | 3dp9 | 0.75 | -5.99 | C(CCC)SC | 6 |
Structure and binding mode of 3dp9_ligand_4_20.mol2(FDBF01029)
Important binding residues for 3dp9_ligand_4_20.mol2(FDBF01029)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3dp9 | MET9 | -0.65 | -0.26 | -0.91 | 0.41 | -0.50 |
| 3dp9 | ILE50 | -1.05 | -0.16 | -1.21 | -0.09 | -1.30 |
| 3dp9 | PHE208 | -0.95 | -0.61 | -1.56 | 1.15 | -0.40 |
| 3dp9 | PHE105 | -1.77 | -0.28 | -2.05 | 0.75 | -1.30 |
| 3dp9 | ALA113 | -0.48 | -0.02 | -0.5 | 0.00 | -0.50 |
