Binding information for 3gjq_ligand_3_13.mol2(FDBF02364)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gjq_ligand_3_13.mol2 | 3gjq | 1 | -6.36 | C(NC(=O)C)C[C@@H]1C[NH2+][C@H]2[C@H]1CCCC2 | 15 |
Structure and binding mode of 3gjq_ligand_3_13.mol2(FDBF02364)
Important binding residues for 3gjq_ligand_3_13.mol2(FDBF02364)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gjq | SER249 | -0.77 | -2.45 | -3.22 | 1.50 | -1.72 |
| 3gjq | PHE250 | -2.16 | -0.54 | -2.7 | 0.61 | -2.08 |
| 3gjq | PHE252 | -0.79 | -0.05 | -0.84 | 0.27 | -0.57 |
