Binding information for 2brg_ligand_1_0.mol2(FDBF02867)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2brg_ligand_1_0.mol2 | 2brg | 0.631579 | -7.42 | c1(ccccc1)c1oc2ncncc2c1 | 15 |
Structure and binding mode of 2brg_ligand_1_0.mol2(FDBF02867)
Important binding residues for 2brg_ligand_1_0.mol2(FDBF02867)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2brg | LEU15 | -2.02 | -1.24 | -3.26 | 1.65 | -1.61 |
| 2brg | VAL23 | -0.69 | -0.09 | -0.78 | -0.00 | -0.78 |
| 2brg | ALA36 | -0.66 | -0.08 | -0.74 | -0.01 | -0.74 |
| 2brg | LEU84 | -0.40 | 0.09 | -0.31 | -0.12 | -0.43 |
| 2brg | TYR86 | -1.60 | -2.30 | -3.9 | 1.55 | -2.35 |
| 2brg | GLY90 | -0.81 | -0.24 | -1.05 | 0.06 | -0.99 |
| 2brg | LEU137 | -1.24 | -0.16 | -1.4 | -0.03 | -1.43 |
