Binding information for 3ixk_ligand_4_2886.mol2(FDBF06535)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ixk_ligand_4_2886.mol2 | 3ixk | 0.863636 | -5.33 | C(CNC=O)OC | 7 |
Structure and binding mode of 3ixk_ligand_4_2886.mol2(FDBF06535)
Important binding residues for 3ixk_ligand_4_2886.mol2(FDBF06535)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ixk | LEU78 | -0.52 | 0.62 | 0.1 | -0.59 | -0.49 |
| 3ixk | TYR119 | -0.86 | -1.33 | -2.19 | 1.06 | -1.13 |
| 3ixk | THR120 | -0.63 | -2.47 | -3.1 | 1.99 | -1.11 |
| 3ixk | GLN121 | -0.72 | -1.16 | -1.88 | 0.90 | -0.98 |
| 3ixk | ILE166 | -0.43 | 0.08 | -0.35 | -0.12 | -0.47 |
| 3ixk | GLY278 | -0.99 | -1.01 | -2 | 1.26 | -0.75 |
| 3ixk | THR279 | -0.76 | -0.01 | -0.77 | 0.46 | -0.31 |
