Binding information for 3b66_ligand_frag_0.mol2(FDBF00779)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3b66_ligand_frag_0.mol2 | 3b66 | 1 | -6.98 | c1cc(ccc1)N(=O)=O | 9 |
Structure and binding mode of 3b66_ligand_frag_0.mol2(FDBF00779)
Important binding residues for 3b66_ligand_frag_0.mol2(FDBF00779)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3b66 | TRP741 | -2.30 | -0.21 | -2.51 | 1.09 | -1.42 |
| 3b66 | MET742 | -2.03 | -1.17 | -3.2 | 0.99 | -2.22 |
| 3b66 | HIS874 | -0.88 | -0.67 | -1.55 | 1.17 | -0.39 |
| 3b66 | MET895 | -1.21 | -0.28 | -1.49 | 0.14 | -1.36 |
| 3b66 | ILE898 | -0.60 | 0.07 | -0.53 | -0.22 | -0.75 |
| 3b66 | ILE899 | -0.40 | 0.27 | -0.13 | -0.20 | -0.33 |
| 3b66 | VAL903 | -0.43 | -0.03 | -0.46 | -0.03 | -0.48 |
