Binding information for 1s63_ligand_2_9.mol2(FDBF00544)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1s63_ligand_2_9.mol2 | 1s63 | 0.597403 | -6.03 | c1[n+](c[nH]c1)Cc1ccc(cc1)C#N | 14 |
Structure and binding mode of 1s63_ligand_2_9.mol2(FDBF00544)
Important binding residues for 1s63_ligand_2_9.mol2(FDBF00544)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1s63 | TYR166 | -0.95 | -0.14 | -1.09 | 0.45 | -0.64 |
| 1s63 | ARG202 | -0.74 | -2.55 | -3.29 | 2.24 | -1.06 |
| 1s63 | ASP297 | -0.31 | 6.08 | 5.77 | -9.62 | -3.85 |
| 1s63 | CYS299 | -0.51 | 0.39 | -0.12 | -0.86 | -0.97 |
| 1s63 | TYR300 | -0.63 | -0.35 | -0.98 | 0.18 | -0.80 |
| 1s63 | ASP352 | -0.17 | 1.71 | 1.54 | -1.95 | -0.42 |
| 1s63 | TYR361 | -1.28 | -0.96 | -2.24 | 1.41 | -0.82 |
