Binding information for 4jbo_ligand_1_4.mol2(FDBF02867)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jbo_ligand_1_4.mol2 | 4jbo | 0.631579 | -7.67 | c1(oc2c(c1)cncn2)c1ccccc1 | 15 |
Structure and binding mode of 4jbo_ligand_1_4.mol2(FDBF02867)
Important binding residues for 4jbo_ligand_1_4.mol2(FDBF02867)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jbo | LEU139 | -2.55 | -1.00 | -3.55 | 1.30 | -2.25 |
| 4jbo | VAL147 | -0.77 | -0.09 | -0.86 | -0.02 | -0.88 |
| 4jbo | ALA160 | -0.74 | -0.06 | -0.8 | 0.06 | -0.75 |
| 4jbo | LEU210 | -0.71 | 0.13 | -0.58 | -0.11 | -0.68 |
| 4jbo | TYR212 | -1.72 | -1.80 | -3.52 | 1.16 | -2.35 |
| 4jbo | ALA213 | -0.98 | -1.16 | -2.14 | 1.46 | -0.69 |
| 4jbo | LEU215 | -0.44 | -0.29 | -0.73 | 0.16 | -0.58 |
| 4jbo | GLY216 | -1.14 | -0.32 | -1.46 | 0.00 | -1.46 |
| 4jbo | LEU263 | -1.78 | -0.14 | -1.92 | -0.03 | -1.95 |
