Binding information for 4mk8_ligand_3_34.mol2(FDBF03212)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mk8_ligand_3_34.mol2 | 4mk8 | 0.540541 | -6.75 | CCc1ccc(cc1)NS(=O)(=O)C | 13 |
Structure and binding mode of 4mk8_ligand_3_34.mol2(FDBF03212)
Important binding residues for 4mk8_ligand_3_34.mol2(FDBF03212)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mk8 | PHE193 | -1.33 | 0.39 | -0.94 | -0.19 | -1.13 |
| 4mk8 | THR287 | -0.50 | 0.60 | 0.1 | -0.41 | -0.31 |
| 4mk8 | SER288 | -1.04 | -1.95 | -2.99 | 2.02 | -0.97 |
| 4mk8 | ASN291 | -0.09 | -4.42 | -4.51 | 1.44 | -3.07 |
| 4mk8 | ASN316 | -1.35 | -1.34 | -2.69 | 1.78 | -0.91 |
| 4mk8 | GLY317 | -0.96 | -0.67 | -1.63 | 0.25 | -1.38 |
| 4mk8 | ASP318 | -0.94 | -9.69 | -10.63 | 9.25 | -1.38 |
| 4mk8 | TYR448 | -0.77 | 0.51 | -0.26 | -0.22 | -0.49 |
