Binding information for 4mib_ligand_1_3.mol2(FDBF02457)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mib_ligand_1_3.mol2 | 4mib | 0.767857 | -7.18 | c1cccc2c1ncc(c2)N1CCCC1 | 15 |
Structure and binding mode of 4mib_ligand_1_3.mol2(FDBF02457)
Important binding residues for 4mib_ligand_1_3.mol2(FDBF02457)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mib | PHE193 | -1.23 | -0.28 | -1.51 | 0.26 | -1.26 |
| 4mib | ASN316 | -0.98 | -0.28 | -1.26 | 0.41 | -0.84 |
| 4mib | GLY317 | -0.45 | 0.21 | -0.24 | -0.17 | -0.40 |
| 4mib | ASP319 | -0.80 | -1.26 | -2.06 | 1.72 | -0.34 |
| 4mib | CYS366 | -1.49 | 0.07 | -1.42 | 0.30 | -1.12 |
| 4mib | MET414 | -0.91 | -0.18 | -1.09 | 0.21 | -0.88 |
| 4mib | ILE447 | -0.18 | -0.38 | -0.56 | 0.20 | -0.36 |
| 4mib | TYR448 | -1.90 | -1.44 | -3.34 | 1.94 | -1.39 |
