Binding information for 4wx6_ligand_3_137.mol2(FDBF00032)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4wx6_ligand_3_137.mol2 | 4wx6 | 1 | -5.71 | C(=O)(NC)CNC=O | 8 |
Structure and binding mode of 4wx6_ligand_3_137.mol2(FDBF00032)
Important binding residues for 4wx6_ligand_3_137.mol2(FDBF00032)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4wx6 | GLY2 | -0.55 | -1.88 | -2.43 | 0.62 | -1.81 |
| 4wx6 | SER3 | -1.01 | -2.05 | -3.06 | 1.20 | -1.86 |
| 4wx6 | GLY52 | 0.00 | -0.88 | -0.88 | 0.38 | -0.50 |
| 4wx6 | VAL53 | -1.03 | -2.57 | -3.6 | 2.58 | -1.02 |
| 4wx6 | HIS54 | -0.75 | 0.00 | -0.75 | 0.19 | -0.56 |
| 4wx6 | TRP55 | -1.86 | -1.05 | -2.91 | 0.94 | -1.98 |
