Binding information for 2xe4_ligand_4_3045.mol2(FDBF00782)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xe4_ligand_4_3045.mol2 | 2xe4 | 1 | -6.04 | C(C)[C@@H](CO)NC=O | 8 |
Structure and binding mode of 2xe4_ligand_4_3045.mol2(FDBF00782)
Important binding residues for 2xe4_ligand_4_3045.mol2(FDBF00782)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xe4 | ALA578 | -0.08 | -1.84 | -1.92 | 0.38 | -1.54 |
| 2xe4 | PHE603 | -0.60 | -0.05 | -0.65 | 0.22 | -0.43 |
| 2xe4 | LEU617 | -0.82 | -0.09 | -0.91 | 0.05 | -0.86 |
| 2xe4 | ARG664 | -0.69 | -8.59 | -9.28 | 5.44 | -3.85 |
| 2xe4 | VAL665 | -0.71 | 0.07 | -0.64 | -0.08 | -0.72 |
