Binding information for 1mui_ligand_4_1035.mol2(FDBF01142)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1mui_ligand_4_1035.mol2 | 1mui | 1 | -6.62 | C[C@H](Cc1ccccc1)NC=O | 12 |
Structure and binding mode of 1mui_ligand_4_1035.mol2(FDBF01142)
Important binding residues for 1mui_ligand_4_1035.mol2(FDBF01142)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1mui | GLY27 | -0.99 | -1.40 | -2.39 | 1.69 | -0.70 |
| 1mui | ALA28 | -0.53 | 0.35 | -0.18 | -0.15 | -0.33 |
| 1mui | GLY49 | -1.21 | -1.79 | -3 | 1.68 | -1.33 |
| 1mui | ILE50 | -0.80 | -0.21 | -1.01 | 0.35 | -0.66 |
| 1mui | ILE50 | -0.47 | -0.71 | -1.18 | 0.63 | -0.55 |
| 1mui | VAL82 | -1.07 | -0.04 | -1.11 | 0.09 | -1.02 |
| 1mui | ILE84 | -0.62 | 0.09 | -0.53 | -0.16 | -0.69 |
