Binding information for 4mk8_ligand_2_20.mol2(FDBF03212)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mk8_ligand_2_20.mol2 | 4mk8 | 0.479452 | -6.63 | Cc1ccc(cc1)NS(=O)(=O)C | 12 |
Structure and binding mode of 4mk8_ligand_2_20.mol2(FDBF03212)
Important binding residues for 4mk8_ligand_2_20.mol2(FDBF03212)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mk8 | PHE193 | -1.19 | 0.45 | -0.74 | -0.29 | -1.03 |
| 4mk8 | THR287 | -0.50 | 0.61 | 0.11 | -0.41 | -0.31 |
| 4mk8 | SER288 | -1.04 | -2.01 | -3.05 | 2.05 | -1.00 |
| 4mk8 | ASN291 | -0.09 | -4.41 | -4.5 | 1.43 | -3.07 |
| 4mk8 | ASN316 | -1.16 | -1.38 | -2.54 | 1.71 | -0.82 |
| 4mk8 | GLY317 | -0.95 | -0.67 | -1.62 | 0.25 | -1.37 |
| 4mk8 | ASP318 | -0.93 | -9.73 | -10.66 | 9.24 | -1.42 |
