Binding information for 4i9i_ligand_1_0.mol2(FDBF00661)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4i9i_ligand_1_0.mol2 | 4i9i | 1 | -7.70 | Cc1[nH]c(=O)c2ccccc2n1 | 12 |
Structure and binding mode of 4i9i_ligand_1_0.mol2(FDBF00661)
Important binding residues for 4i9i_ligand_1_0.mol2(FDBF00661)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4i9i | HIS1184 | -1.36 | -0.55 | -1.91 | 0.06 | -1.85 |
| 4i9i | GLY1185 | 0.92 | -6.19 | -5.27 | 2.36 | -2.91 |
| 4i9i | SER1186 | -0.42 | 0.55 | 0.13 | -0.44 | -0.32 |
| 4i9i | TYR1203 | -0.38 | -0.08 | -0.46 | 0.11 | -0.36 |
| 4i9i | TYR1213 | -2.13 | 0.06 | -2.07 | 0.20 | -1.87 |
| 4i9i | PHE1214 | -1.27 | -0.30 | -1.57 | 0.85 | -0.71 |
| 4i9i | SER1221 | -1.20 | -3.26 | -4.46 | 3.05 | -1.42 |
| 4i9i | TYR1224 | -3.72 | 0.22 | -3.5 | 0.99 | -2.51 |
