Binding information for 4mib_ligand_2_9.mol2(FDBF02458)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mib_ligand_2_9.mol2 | 4mib | 0.654321 | -7.18 | O(C)c1cccc2c1cc(cn2)N1CCCC1 | 17 |
Structure and binding mode of 4mib_ligand_2_9.mol2(FDBF02458)
Important binding residues for 4mib_ligand_2_9.mol2(FDBF02458)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mib | PHE193 | -1.50 | -0.22 | -1.72 | 0.14 | -1.59 |
| 4mib | ASN316 | -1.32 | -0.52 | -1.84 | 0.58 | -1.26 |
| 4mib | GLY317 | -0.45 | 0.20 | -0.25 | -0.17 | -0.42 |
| 4mib | CYS366 | -1.90 | -0.65 | -2.55 | 0.94 | -1.61 |
| 4mib | MET414 | -0.96 | -0.12 | -1.08 | 0.17 | -0.90 |
| 4mib | ILE447 | -0.19 | -0.34 | -0.53 | 0.18 | -0.35 |
| 4mib | TYR448 | -2.44 | -1.64 | -4.08 | 2.40 | -1.67 |
