Binding information for 1n9a_ligand_2_7.mol2(FDBF00543)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1n9a_ligand_2_7.mol2 | 1n9a | 0.597403 | -5.71 | c1c(ccc(c1)C#N)C[n+]1c[nH]cc1 | 14 |
Structure and binding mode of 1n9a_ligand_2_7.mol2(FDBF00543)
Important binding residues for 1n9a_ligand_2_7.mol2(FDBF00543)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1n9a | TYR166 | -1.04 | 0.04 | -1 | 0.24 | -0.76 |
| 1n9a | ARG202 | -0.53 | -1.35 | -1.88 | 1.29 | -0.58 |
| 1n9a | ASP297 | -0.26 | 5.70 | 5.44 | -6.23 | -0.79 |
| 1n9a | TYR361 | -0.50 | 0.12 | -0.38 | 0.04 | -0.33 |
