Binding information for 3frg_ligand_3_3.mol2(FDBF02585)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3frg_ligand_3_3.mol2 | 3frg | 0.621212 | -8.09 | c1(ccccc1)Nc1ccnc2ccc(S(=O)(=O)C)cc12 | 21 |
Structure and binding mode of 3frg_ligand_3_3.mol2(FDBF02585)
Important binding residues for 3frg_ligand_3_3.mol2(FDBF02585)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3frg | HIS234 | -0.77 | -1.17 | -1.94 | 1.61 | -0.33 |
| 3frg | ASP275 | -0.06 | -1.59 | -1.65 | 1.17 | -0.48 |
| 3frg | MET347 | -1.13 | -0.68 | -1.81 | 0.50 | -1.31 |
| 3frg | LEU393 | -0.69 | 0.13 | -0.56 | -0.09 | -0.65 |
| 3frg | ILE410 | -1.67 | 0.01 | -1.66 | -0.18 | -1.84 |
| 3frg | PHE414 | -1.95 | -0.76 | -2.71 | 1.44 | -1.27 |
| 3frg | MET431 | -1.05 | -0.29 | -1.34 | 0.64 | -0.70 |
| 3frg | GLN443 | -0.73 | -2.69 | -3.42 | 1.15 | -2.26 |
| 3frg | PHE446 | -3.59 | 0.43 | -3.16 | 0.60 | -2.57 |
| 3frg | ILE450 | -0.29 | -2.26 | -2.55 | 2.16 | -0.39 |
