Binding information for 4uib_ligand_1_0.mol2(FDBF00119)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4uib_ligand_1_0.mol2 | 4uib | 1 | -5.57 | CNC(=O)N | 5 |
Structure and binding mode of 4uib_ligand_1_0.mol2(FDBF00119)
Important binding residues for 4uib_ligand_1_0.mol2(FDBF00119)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4uib | HIS69 | -0.60 | 3.01 | 2.41 | -3.02 | -0.61 |
| 4uib | GLU72 | -0.56 | 5.62 | 5.06 | -6.41 | -1.35 |
| 4uib | ARG127 | -0.14 | -9.46 | -9.6 | 7.01 | -2.59 |
| 4uib | HIS196 | -0.37 | 0.53 | 0.16 | -0.74 | -0.58 |
| 4uib | PHE279 | -0.37 | 0.04 | -0.33 | 0.00 | -0.32 |
