Binding information for 1s64_ligand_2_9.mol2(FDBF00543)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1s64_ligand_2_9.mol2 | 1s64 | 0.597403 | -6.48 | c1[n+](c[nH]c1)Cc1ccc(cc1)C#N | 14 |
Structure and binding mode of 1s64_ligand_2_9.mol2(FDBF00543)
Important binding residues for 1s64_ligand_2_9.mol2(FDBF00543)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1s64 | ARG173 | -0.61 | 0.38 | -0.23 | -0.22 | -0.45 |
| 1s64 | GLN212 | -0.64 | 0.10 | -0.54 | 0.16 | -0.39 |
| 1s64 | HIS219 | -1.21 | 1.07 | -0.14 | -0.49 | -0.63 |
| 1s64 | GLY221 | -0.72 | 0.38 | -0.34 | -0.31 | -0.65 |
| 1s64 | SER222 | -0.50 | 0.23 | -0.27 | -0.04 | -0.32 |
| 1s64 | ASP269 | -0.49 | 4.11 | 3.62 | -7.93 | -4.31 |
| 1s64 | CYS271 | -0.59 | 0.40 | -0.19 | -1.02 | -1.21 |
| 1s64 | TYR272 | -1.35 | -0.25 | -1.6 | 1.04 | -0.57 |
| 1s64 | TRP275 | -1.40 | -0.44 | -1.84 | 0.88 | -0.97 |
| 1s64 | HIS321 | -0.64 | 0.17 | -0.47 | -0.03 | -0.50 |
