Binding information for 4pis_ligand_1_7.mol2(FDBF03061)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4pis_ligand_1_7.mol2 | 4pis | 0.933333 | -5.84 | Cc1ccncn1 | 7 |
Structure and binding mode of 4pis_ligand_1_7.mol2(FDBF03061)
Important binding residues for 4pis_ligand_1_7.mol2(FDBF03061)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4pis | GLY2 | -0.75 | -0.50 | -1.25 | 0.41 | -0.85 |
| 4pis | HIS54 | -1.09 | -0.65 | -1.74 | 0.29 | -1.45 |
| 4pis | TRP55 | -1.25 | -0.27 | -1.52 | 0.29 | -1.23 |
| 4pis | ALA120 | -0.93 | -0.10 | -1.03 | 0.08 | -0.94 |
