Binding information for 2q63_ligand_3_0.mol2(FDBF00402)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2q63_ligand_3_0.mol2 | 2q63 | 1 | -8.31 | C(C)(C)(C)NC(=O)[C@@H]1C[C@H]2[C@H](CCCC2)C[N@H+]1C | 18 |
Structure and binding mode of 2q63_ligand_3_0.mol2(FDBF00402)
Important binding residues for 2q63_ligand_3_0.mol2(FDBF00402)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2q63 | ILE50 | -1.23 | -0.25 | -1.48 | 0.26 | -1.22 |
| 2q63 | THR80 | -0.51 | 0.20 | -0.31 | -0.18 | -0.50 |
| 2q63 | VAL82 | -1.19 | -0.35 | -1.54 | 0.70 | -0.85 |
| 2q63 | ALA28 | -1.60 | 1.70 | 0.1 | -0.74 | -0.64 |
| 2q63 | VAL32 | -0.51 | -13.87 | -14.38 | 13.92 | -0.45 |
| 2q63 | ILE47 | -0.70 | 1.02 | 0.32 | -0.85 | -0.53 |
| 2q63 | ILE84 | -0.64 | 0.58 | -0.06 | -0.57 | -0.64 |
