Binding information for 2i40_ligand_1_5.mol2(FDBF00366)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2i40_ligand_1_5.mol2 | 2i40 | 0.842105 | -6.37 | O(C)c1ccc2[nH+]c[nH]c2c1 | 11 |
Structure and binding mode of 2i40_ligand_1_5.mol2(FDBF00366)
Important binding residues for 2i40_ligand_1_5.mol2(FDBF00366)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2i40 | ILE10 | -1.80 | -0.22 | -2.02 | 0.53 | -1.50 |
| 2i40 | VAL18 | -0.33 | -0.11 | -0.44 | -0.02 | -0.46 |
| 2i40 | ALA31 | -0.75 | -0.23 | -0.98 | 0.12 | -0.87 |
| 2i40 | GLU81 | -0.29 | -3.16 | -3.45 | 2.66 | -0.79 |
| 2i40 | GLN85 | -0.34 | -0.21 | -0.55 | 0.17 | -0.38 |
| 2i40 | LEU134 | -1.45 | -0.15 | -1.6 | 0.02 | -1.59 |
