Binding information for 1fv9_ligand.mol2(FDBF00358)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1fv9_ligand.mol2 | 1fv9 | 0.833333 | -6.85 | c1(cc2c(cc1)nc([nH]2)N)O | 12 |
Structure and binding mode of 1fv9_ligand.mol2(FDBF00358)
Important binding residues for 1fv9_ligand.mol2(FDBF00358)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1fv9 | ASP191 | -0.54 | -6.70 | -7.24 | 6.71 | -0.53 |
| 1fv9 | SER192 | -1.31 | -1.51 | -2.82 | 0.62 | -2.19 |
| 1fv9 | GLN194 | -0.99 | -0.55 | -1.54 | 0.63 | -0.91 |
| 1fv9 | SER216 | -0.39 | -0.22 | -0.61 | 0.22 | -0.40 |
| 1fv9 | TRP217 | -1.46 | 0.96 | -0.5 | -0.54 | -1.04 |
| 1fv9 | GLY218 | -1.37 | 0.38 | -0.99 | 0.44 | -0.55 |
| 1fv9 | GLY220 | -0.53 | -3.19 | -3.72 | 2.31 | -1.40 |
| 1fv9 | CYS221 | -1.08 | 0.09 | -0.99 | 0.27 | -0.72 |
| 1fv9 | GLY228 | -0.68 | -1.29 | -1.97 | 0.70 | -1.27 |
