Binding information for 4x68_ligand_2_6.mol2(FDBF00159)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x68_ligand_2_6.mol2 | 4x68 | 0.6 | -5.41 | C(=O)NOC | 5 |
Structure and binding mode of 4x68_ligand_2_6.mol2(FDBF00159)
Important binding residues for 4x68_ligand_2_6.mol2(FDBF00159)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4x68 | GLN146 | -0.22 | -2.02 | -2.24 | 0.45 | -1.79 |
| 4x68 | ASN179 | -0.18 | -1.33 | -1.51 | -0.04 | -1.55 |
| 4x68 | TYR249 | -1.42 | 0.57 | -0.85 | 0.08 | -0.77 |
| 4x68 | SER345 | 0.29 | -2.92 | -2.63 | 1.40 | -1.23 |
| 4x68 | THR346 | -0.73 | 0.11 | -0.62 | 0.22 | -0.40 |
