Binding information for 4mib_ligand_2_12.mol2(FDBF02457)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mib_ligand_2_12.mol2 | 4mib | 0.754386 | -7.40 | c1cccc2c1ncc(c2)N1CC[C@@H](C1)C | 16 |
Structure and binding mode of 4mib_ligand_2_12.mol2(FDBF02457)
Important binding residues for 4mib_ligand_2_12.mol2(FDBF02457)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mib | PHE193 | -1.21 | -0.28 | -1.49 | 0.26 | -1.23 |
| 4mib | ASN316 | -1.03 | -0.27 | -1.3 | 0.41 | -0.89 |
| 4mib | GLY317 | -0.53 | 0.21 | -0.32 | -0.18 | -0.50 |
| 4mib | ASP319 | -0.84 | -1.23 | -2.07 | 1.74 | -0.32 |
| 4mib | CYS366 | -1.50 | 0.08 | -1.42 | 0.33 | -1.09 |
| 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 | -1.91 | -1.43 | -3.34 | 1.95 | -1.39 |
