Binding information for 2br1_ligand_1_5.mol2(FDBF02867)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2br1_ligand_1_5.mol2 | 2br1 | 0.631579 | -7.47 | c1(ccccc1)c1cc2cncnc2o1 | 15 |
Structure and binding mode of 2br1_ligand_1_5.mol2(FDBF02867)
Important binding residues for 2br1_ligand_1_5.mol2(FDBF02867)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2br1 | LEU15 | -2.39 | -0.70 | -3.09 | 0.95 | -2.14 |
| 2br1 | VAL23 | -0.64 | -0.09 | -0.73 | -0.01 | -0.73 |
| 2br1 | ALA36 | -0.82 | -0.07 | -0.89 | 0.04 | -0.84 |
| 2br1 | LEU84 | -0.45 | 0.09 | -0.36 | -0.10 | -0.46 |
| 2br1 | TYR86 | -1.91 | -1.90 | -3.81 | 1.50 | -2.31 |
| 2br1 | CYS87 | -0.82 | -1.84 | -2.66 | 1.69 | -0.97 |
| 2br1 | GLY90 | -0.94 | -0.29 | -1.23 | 0.08 | -1.16 |
| 2br1 | LEU137 | -1.34 | -0.81 | -2.15 | 1.01 | -1.15 |
