Binding information for 4mdn_ligand_2_20.mol2(FDBF00601)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mdn_ligand_2_20.mol2 | 4mdn | 0.818182 | -6.96 | c1(ccc(cc1)Cl)CO | 9 |
Structure and binding mode of 4mdn_ligand_2_20.mol2(FDBF00601)
Important binding residues for 4mdn_ligand_2_20.mol2(FDBF00601)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mdn | ILE19 | -1.60 | -0.23 | -1.83 | 0.20 | -1.62 |
| 4mdn | GLU23 | -0.58 | 0.82 | 0.24 | -0.60 | -0.37 |
| 4mdn | GLN24 | -1.17 | 0.63 | -0.54 | -0.19 | -0.72 |
| 4mdn | MET50 | -0.96 | -0.06 | -1.02 | 0.09 | -0.93 |
| 4mdn | LEU54 | -1.52 | -0.04 | -1.56 | -0.12 | -1.68 |
| 4mdn | HIS96 | -1.33 | -0.54 | -1.87 | 1.24 | -0.64 |
| 4mdn | ILE99 | -0.93 | 0.19 | -0.74 | -0.05 | -0.80 |
| 4mdn | TYR100 | -1.25 | -0.34 | -1.59 | 0.45 | -1.13 |
