Binding information for 2brb_ligand_1_0.mol2(FDBF02867)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2brb_ligand_1_0.mol2 | 2brb | 0.631579 | -7.52 | c1nc2oc(cc2cn1)c1ccccc1 | 15 |
Structure and binding mode of 2brb_ligand_1_0.mol2(FDBF02867)
Important binding residues for 2brb_ligand_1_0.mol2(FDBF02867)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2brb | LEU15 | -2.31 | -0.84 | -3.15 | 0.98 | -2.17 |
| 2brb | VAL23 | -0.69 | -0.04 | -0.73 | -0.03 | -0.77 |
| 2brb | ALA36 | -0.84 | -0.07 | -0.91 | 0.05 | -0.86 |
| 2brb | LEU84 | -0.47 | 0.12 | -0.35 | -0.10 | -0.45 |
| 2brb | TYR86 | -1.87 | -1.56 | -3.43 | 1.52 | -1.91 |
| 2brb | CYS87 | -0.99 | -1.52 | -2.51 | 1.84 | -0.68 |
| 2brb | GLY90 | -0.88 | -0.20 | -1.08 | -0.04 | -1.12 |
| 2brb | LEU137 | -1.40 | -0.82 | -2.22 | 0.93 | -1.29 |
