Binding information for 4ctj_ligand.mol2(FDBF00379)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ctj_ligand.mol2 | 4ctj | 0.592593 | -6.02 | C(=O)(c1ccc2occc2c1)O | 13 |
Structure and binding mode of 4ctj_ligand.mol2(FDBF00379)
Important binding residues for 4ctj_ligand.mol2(FDBF00379)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ctj | LEU237 | -0.52 | 0.80 | 0.28 | -0.97 | -0.68 |
| 4ctj | ASN240 | -0.58 | -4.23 | -4.81 | 4.33 | -0.48 |
| 4ctj | ARG241 | 0.28 | -52.43 | -52.15 | 43.10 | -9.05 |
| 4ctj | ARG247 | 0.38 | -26.38 | -26 | 22.79 | -3.21 |
