Binding information for 2ycq_ligand_1_1.mol2(FDBF00171)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ycq_ligand_1_1.mol2 | 2ycq | 0.575 | -7.14 | N/N=C(/c1ccccc1)\C | 10 |
Structure and binding mode of 2ycq_ligand_1_1.mol2(FDBF00171)
Important binding residues for 2ycq_ligand_1_1.mol2(FDBF00171)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ycq | VAL234 | -0.45 | 0.00 | -0.45 | -0.08 | -0.53 |
| 2ycq | LYS249 | -2.23 | -4.58 | -6.81 | 4.79 | -2.02 |
| 2ycq | ILE251 | -0.51 | -0.03 | -0.54 | 0.00 | -0.54 |
| 2ycq | ILE299 | -0.68 | -0.57 | -1.25 | 0.89 | -0.36 |
| 2ycq | LEU301 | -0.53 | 0.09 | -0.44 | -0.03 | -0.47 |
| 2ycq | LEU354 | -0.50 | -0.04 | -0.54 | -0.02 | -0.55 |
| 2ycq | THR367 | -1.44 | -1.79 | -3.23 | 2.12 | -1.11 |
| 2ycq | ASP368 | -1.99 | -1.13 | -3.12 | 1.69 | -1.43 |
