Binding information for 4u7q_ligand_4_1133.mol2(FDBF01149)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4u7q_ligand_4_1133.mol2 | 4u7q | 1 | -5.59 | C(NC(=O)OC)[C@H](C)O | 9 |
Structure and binding mode of 4u7q_ligand_4_1133.mol2(FDBF01149)
Important binding residues for 4u7q_ligand_4_1133.mol2(FDBF01149)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4u7q | GLY27 | -0.80 | 0.22 | -0.58 | -0.99 | -1.57 |
| 4u7q | ALA28 | -0.55 | -0.17 | -0.72 | 0.19 | -0.53 |
| 4u7q | GLY49 | -0.42 | -1.07 | -1.49 | 0.99 | -0.50 |
| 4u7q | ILE50 | -0.47 | -0.38 | -0.85 | 0.19 | -0.66 |
| 4u7q | ILE84 | -0.39 | -0.03 | -0.42 | -0.13 | -0.55 |
| 4u7q | GLY27 | -0.59 | 0.59 | 0 | -0.72 | -0.72 |
| 4u7q | ALA28 | -0.54 | 0.07 | -0.47 | -0.02 | -0.49 |
| 4u7q | ILE50 | -1.03 | -0.99 | -2.02 | 0.86 | -1.16 |
| 4u7q | ILE84 | -0.29 | 0.17 | -0.12 | -0.32 | -0.44 |
