Binding information for 2g94_ligand_4_3055.mol2(FDBF00039)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2g94_ligand_4_3055.mol2 | 2g94 | 1 | -6.75 | [C@H](C(C)C)(C(=O)NC)NC=O | 11 |
Structure and binding mode of 2g94_ligand_4_3055.mol2(FDBF00039)
Important binding residues for 2g94_ligand_4_3055.mol2(FDBF00039)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2g94 | GLY34 | -0.64 | -2.22 | -2.86 | 1.78 | -1.08 |
| 2g94 | SER35 | -1.03 | 0.48 | -0.55 | -0.12 | -0.67 |
| 2g94 | PRO70 | -0.78 | -4.02 | -4.8 | 2.65 | -2.15 |
| 2g94 | TYR71 | -2.03 | -3.05 | -5.08 | 1.88 | -3.20 |
| 2g94 | THR72 | -0.29 | -1.20 | -1.49 | 0.71 | -0.77 |
| 2g94 | ILE126 | -0.98 | -0.35 | -1.33 | 0.82 | -0.50 |
