Binding information for 4jbp_ligand_1_4.mol2(FDBF02867)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jbp_ligand_1_4.mol2 | 4jbp | 0.631579 | -7.61 | c1ccc(cc1)c1oc2c(c1)cncn2 | 15 |
Structure and binding mode of 4jbp_ligand_1_4.mol2(FDBF02867)
Important binding residues for 4jbp_ligand_1_4.mol2(FDBF02867)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4jbp | LEU139 | -2.66 | -1.13 | -3.79 | 1.43 | -2.36 |
| 4jbp | VAL147 | -0.77 | -0.09 | -0.86 | 0.04 | -0.82 |
| 4jbp | ALA160 | -0.75 | -0.09 | -0.84 | 0.09 | -0.75 |
| 4jbp | LEU210 | -0.65 | 0.12 | -0.53 | -0.07 | -0.61 |
| 4jbp | TYR212 | -1.67 | -1.34 | -3.01 | 1.11 | -1.90 |
| 4jbp | ALA213 | -1.16 | -0.98 | -2.14 | 1.27 | -0.87 |
| 4jbp | LEU215 | -0.48 | -0.32 | -0.8 | 0.15 | -0.65 |
| 4jbp | GLY216 | -1.16 | -0.31 | -1.47 | 0.03 | -1.44 |
| 4jbp | LEU263 | -1.43 | -0.23 | -1.66 | 0.02 | -1.64 |
