Binding information for 3h98_ligand_frag_4.mol2(FDBF01278)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3h98_ligand_frag_4.mol2 | 3h98 | 0.337423 | -6.18 | C1=Nc2c(S(=O)(=O)N1)cccc2 | 12 |
Structure and binding mode of 3h98_ligand_frag_4.mol2(FDBF01278)
Important binding residues for 3h98_ligand_frag_4.mol2(FDBF01278)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3h98 | PHE193 | -1.66 | 1.20 | -0.46 | -0.74 | -1.20 |
| 3h98 | ASN316 | -0.90 | -1.65 | -2.55 | 1.63 | -0.91 |
| 3h98 | CYS366 | -0.51 | -0.16 | -0.67 | 0.23 | -0.45 |
| 3h98 | TYR448 | -1.05 | -0.24 | -1.29 | -0.67 | -1.96 |
| 3h98 | GLY554 | -0.16 | -0.97 | -1.13 | 0.64 | -0.49 |
| 3h98 | SER556 | -1.02 | -0.18 | -1.2 | 0.70 | -0.50 |
