Binding information for 3ewj_ligand_5_200.mol2(FDBF00187)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ewj_ligand_5_200.mol2 | 3ewj | 1 | -6.60 | C[C@H](C(=O)NC)CC(C)C | 10 |
Structure and binding mode of 3ewj_ligand_5_200.mol2(FDBF00187)
Important binding residues for 3ewj_ligand_5_200.mol2(FDBF00187)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ewj | THR347 | -1.00 | -2.35 | -3.35 | 0.83 | -2.52 |
| 3ewj | LEU348 | -1.35 | -2.96 | -4.31 | 1.57 | -2.74 |
| 3ewj | GLY349 | -0.64 | -0.03 | -0.67 | 0.33 | -0.33 |
| 3ewj | VAL402 | -0.71 | -0.16 | -0.87 | 0.22 | -0.65 |
| 3ewj | PRO437 | -0.97 | -1.62 | -2.59 | 2.07 | -0.51 |
| 3ewj | ILE438 | -0.85 | 0.10 | -0.75 | 0.31 | -0.45 |
| 3ewj | ALA439 | -0.71 | -0.03 | -0.74 | 0.07 | -0.67 |
