Binding information for 3cyz_ligand_frag_6.mol2(FDBF01971)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cyz_ligand_frag_6.mol2 | 3cyz | 1 | -5.75 | C=CC(=O)O | 5 |
Structure and binding mode of 3cyz_ligand_frag_6.mol2(FDBF01971)
Important binding residues for 3cyz_ligand_frag_6.mol2(FDBF01971)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cyz | VAL34 | -0.19 | -19.07 | -19.26 | 18.82 | -0.44 |
| 3cyz | TYR48 | -0.10 | -18.66 | -18.76 | 18.42 | -0.34 |
| 3cyz | MET49 | -1.15 | 1.21 | 0.06 | -1.48 | -1.42 |
| 3cyz | LEU52 | -0.42 | -2.94 | -3.36 | 2.46 | -0.91 |
| 3cyz | LEU53 | -0.76 | -1.34 | -2.1 | 1.02 | -1.08 |
| 3cyz | TRP116 | -0.56 | -1.64 | -2.2 | 1.79 | -0.41 |
| 3cyz | PHE117 | -1.04 | 2.89 | 1.85 | -2.30 | -0.45 |
| 3cyz | VAL118 | -0.28 | -2.79 | -3.07 | 2.28 | -0.80 |
