Binding information for 2jdv_ligand_2_5.mol2(FDBF00357)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2jdv_ligand_2_5.mol2 | 2jdv | 1 | -6.05 | O(C)c1cnccc1 | 8 |
Structure and binding mode of 2jdv_ligand_2_5.mol2(FDBF00357)
Important binding residues for 2jdv_ligand_2_5.mol2(FDBF00357)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2jdv | PHE54 | -1.12 | -0.02 | -1.14 | 0.10 | -1.04 |
| 2jdv | VAL57 | -0.86 | 0.03 | -0.83 | -0.15 | -0.99 |
| 2jdv | LYS72 | 1.04 | -8.63 | -7.59 | 6.68 | -0.91 |
| 2jdv | MET173 | -0.50 | 0.41 | -0.09 | -0.34 | -0.44 |
| 2jdv | THR183 | -1.30 | -0.59 | -1.89 | 1.39 | -0.50 |
| 2jdv | ASP184 | -1.63 | 0.82 | -0.81 | 0.45 | -0.37 |
