Binding information for 4ctj_ligand_frag_0.mol2(FDBF00379)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ctj_ligand_frag_0.mol2 | 4ctj | 0.592593 | -6.06 | c1(ccc2occc2c1)C(=O)O | 12 |
Structure and binding mode of 4ctj_ligand_frag_0.mol2(FDBF00379)
Important binding residues for 4ctj_ligand_frag_0.mol2(FDBF00379)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ctj | LEU237 | -0.52 | 0.81 | 0.29 | -0.97 | -0.68 |
| 4ctj | ASN240 | -0.58 | -4.22 | -4.8 | 4.33 | -0.47 |
| 4ctj | ARG241 | 0.26 | -52.43 | -52.17 | 43.11 | -9.07 |
| 4ctj | ARG247 | 0.37 | -26.36 | -25.99 | 22.79 | -3.20 |
