Binding information for 2qhc_ligand_6_3626.mol2(FDBF01158)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2qhc_ligand_6_3626.mol2 | 2qhc | 1 | -6.17 | C([C@H](O)C)[C@H](C)NC(=O)C | 10 |
Structure and binding mode of 2qhc_ligand_6_3626.mol2(FDBF01158)
Important binding residues for 2qhc_ligand_6_3626.mol2(FDBF01158)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2qhc | GLY27 | -0.50 | 0.05 | -0.45 | -1.05 | -1.50 |
| 2qhc | ILE50 | -0.55 | -0.13 | -0.68 | -0.03 | -0.71 |
| 2qhc | ILE84 | -0.54 | 0.16 | -0.38 | -0.33 | -0.71 |
| 2qhc | GLY27 | -1.30 | -2.20 | -3.5 | 1.92 | -1.58 |
| 2qhc | ALA28 | -1.12 | 0.55 | -0.57 | 0.11 | -0.46 |
| 2qhc | GLY49 | -0.27 | -1.21 | -1.48 | 0.84 | -0.63 |
| 2qhc | ILE50 | -0.49 | -0.11 | -0.6 | 0.22 | -0.38 |
| 2qhc | ILE84 | -0.32 | -0.04 | -0.36 | -0.07 | -0.43 |
