Binding information for 2i40_ligand_1_0.mol2(FDBF00358)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2i40_ligand_1_0.mol2 | 2i40 | 0.833333 | -6.41 | c1(cc2[nH+]c[nH]c2cc1)OC | 11 |
Structure and binding mode of 2i40_ligand_1_0.mol2(FDBF00358)
Important binding residues for 2i40_ligand_1_0.mol2(FDBF00358)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2i40 | ILE10 | -1.43 | -0.13 | -1.56 | 0.08 | -1.48 |
| 2i40 | VAL18 | -0.26 | -0.12 | -0.38 | -0.01 | -0.39 |
| 2i40 | ALA31 | -0.75 | -0.24 | -0.99 | 0.12 | -0.87 |
| 2i40 | GLU81 | -0.29 | -3.05 | -3.34 | 2.57 | -0.77 |
| 2i40 | GLN85 | -0.74 | -0.36 | -1.1 | 0.32 | -0.79 |
| 2i40 | LEU134 | -1.43 | -0.13 | -1.56 | 0.01 | -1.56 |
