Binding information for 2q54_ligand_6_3297.mol2(FDBF01158)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q54_ligand_6_3297.mol2 | 2q54 | 1 | -6.25 | [C@@H](O)(C)C[C@H](C)NC(=O)C | 10 |
Structure and binding mode of 2q54_ligand_6_3297.mol2(FDBF01158)
Important binding residues for 2q54_ligand_6_3297.mol2(FDBF01158)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q54 | GLY27 | -1.28 | -1.68 | -2.96 | 1.22 | -1.75 |
| 2q54 | ALA28 | -1.05 | 0.36 | -0.69 | 0.02 | -0.66 |
| 2q54 | GLY49 | -0.50 | -1.61 | -2.11 | 1.10 | -1.01 |
| 2q54 | ILE50 | -0.64 | -0.55 | -1.19 | 0.62 | -0.57 |
| 2q54 | ILE84 | -0.33 | 0.09 | -0.24 | -0.25 | -0.49 |
| 2q54 | GLY27 | -0.70 | 0.23 | -0.47 | -1.59 | -2.06 |
| 2q54 | ILE50 | -0.63 | -0.18 | -0.81 | -0.01 | -0.82 |
| 2q54 | ILE84 | -0.36 | 0.03 | -0.33 | -0.27 | -0.59 |
