Binding information for 4est_ligand_3_109.mol2(FDBF00782)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4est_ligand_3_109.mol2 | 4est | 1 | -6.08 | [C@@H](CO)(C(C)C)NC=O | 9 |
Structure and binding mode of 4est_ligand_3_109.mol2(FDBF00782)
Important binding residues for 4est_ligand_3_109.mol2(FDBF00782)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4est | HIS57 | -0.97 | 1.54 | 0.57 | -1.63 | -1.07 |
| 4est | GLY190 | -0.24 | 0.12 | -0.12 | -0.31 | -0.43 |
| 4est | GLN192 | -1.56 | -2.36 | -3.92 | 2.04 | -1.87 |
| 4est | GLY193 | 1.29 | -2.40 | -1.11 | 0.47 | -0.64 |
| 4est | SER214 | -0.86 | -2.39 | -3.25 | 2.76 | -0.49 |
| 4est | PHE215 | -1.12 | 0.32 | -0.8 | 0.35 | -0.45 |
