Binding information for 4mib_ligand_3_16.mol2(FDBF02458)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mib_ligand_3_16.mol2 | 4mib | 0.646341 | -7.40 | O(C)c1cccc2c1cc(cn2)N1CC[C@@H](C1)C | 18 |
Structure and binding mode of 4mib_ligand_3_16.mol2(FDBF02458)
Important binding residues for 4mib_ligand_3_16.mol2(FDBF02458)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mib | PHE193 | -1.49 | -0.22 | -1.71 | 0.14 | -1.56 |
| 4mib | ASN316 | -1.37 | -0.51 | -1.88 | 0.58 | -1.30 |
| 4mib | GLY317 | -0.53 | 0.20 | -0.33 | -0.18 | -0.52 |
| 4mib | CYS366 | -1.91 | -0.66 | -2.57 | 0.95 | -1.61 |
| 4mib | MET414 | -0.96 | -0.12 | -1.08 | 0.17 | -0.90 |
| 4mib | ILE447 | -0.20 | -0.35 | -0.55 | 0.18 | -0.36 |
| 4mib | TYR448 | -2.45 | -1.65 | -4.1 | 2.43 | -1.67 |
