Binding information for 4u7q_ligand_6_14845.mol2(FDBF01158)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4u7q_ligand_6_14845.mol2 | 4u7q | 1 | -6.18 | C[C@H](C[C@@H](NC(=O)C)C)O | 10 |
Structure and binding mode of 4u7q_ligand_6_14845.mol2(FDBF01158)
Important binding residues for 4u7q_ligand_6_14845.mol2(FDBF01158)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4u7q | GLY27 | -0.49 | 0.10 | -0.39 | -1.12 | -1.51 |
| 4u7q | ILE50 | -0.47 | -0.22 | -0.69 | 0.10 | -0.60 |
| 4u7q | ILE84 | -0.41 | -0.01 | -0.42 | -0.14 | -0.57 |
| 4u7q | GLY27 | -0.60 | -1.33 | -1.93 | 1.43 | -0.50 |
| 4u7q | ALA28 | -1.40 | 0.73 | -0.67 | -0.03 | -0.70 |
| 4u7q | GLY49 | -0.44 | -0.44 | -0.88 | 0.50 | -0.38 |
| 4u7q | ILE84 | -0.37 | 0.10 | -0.27 | -0.25 | -0.52 |
