Binding information for 2i40_ligand_2_4.mol2(FDBF00369)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2i40_ligand_2_4.mol2 | 2i40 | 0.615385 | -6.32 | O(C)c1c(cc2[nH+]c[nH]c2c1)OC | 13 |
Structure and binding mode of 2i40_ligand_2_4.mol2(FDBF00369)
Important binding residues for 2i40_ligand_2_4.mol2(FDBF00369)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2i40 | ILE10 | -2.06 | -0.12 | -2.18 | 0.44 | -1.75 |
| 2i40 | VAL18 | -0.35 | -0.07 | -0.42 | -0.04 | -0.46 |
| 2i40 | ALA31 | -0.77 | -0.24 | -1.01 | 0.13 | -0.88 |
| 2i40 | GLU81 | -0.29 | -3.22 | -3.51 | 2.74 | -0.77 |
| 2i40 | GLN85 | -0.78 | -0.56 | -1.34 | 0.50 | -0.85 |
| 2i40 | LEU134 | -1.53 | -0.14 | -1.67 | 0.02 | -1.65 |
