Binding information for 4yv0_ligand_frag_1.mol2(FDBF04002)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4yv0_ligand_frag_1.mol2 | 4yv0 | 0.606061 | -6.91 | c1ccc2c(c1)OCCO2 | 10 |
Structure and binding mode of 4yv0_ligand_frag_1.mol2(FDBF04002)
Important binding residues for 4yv0_ligand_frag_1.mol2(FDBF04002)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4yv0 | MET24 | -1.48 | 0.39 | -1.09 | -0.02 | -1.10 |
| 4yv0 | GLN22 | -1.41 | 0.77 | -0.64 | -0.15 | -0.80 |
| 4yv0 | ALA23 | -1.08 | -0.77 | -1.85 | 0.48 | -1.37 |
| 4yv0 | MET24 | -2.26 | 0.07 | -2.19 | -0.12 | -2.32 |
| 4yv0 | TYR237 | -0.78 | 0.18 | -0.6 | -0.15 | -0.75 |
| 4yv0 | PRO238 | -1.43 | -0.83 | -2.26 | 0.32 | -1.94 |
| 4yv0 | CYS239 | -0.53 | -0.56 | -1.09 | 0.77 | -0.32 |
