Binding information for 4ge9_ligand_frag_2.mol2(FDBF00365)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ge9_ligand_frag_2.mol2 | 4ge9 | 0.808511 | -6.69 | c1cc(c(nc1)C)O | 8 |
Structure and binding mode of 4ge9_ligand_frag_2.mol2(FDBF00365)
Important binding residues for 4ge9_ligand_frag_2.mol2(FDBF00365)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ge9 | LEU121 | -0.41 | -0.00 | -0.41 | -0.02 | -0.43 |
| 4ge9 | TYR142 | -2.80 | 0.16 | -2.64 | 0.66 | -1.97 |
| 4ge9 | TYR195 | -0.33 | -1.21 | -1.54 | 1.02 | -0.52 |
| 4ge9 | VAL197 | -0.57 | -0.06 | -0.63 | 0.08 | -0.54 |
| 4ge9 | ASN202 | -0.51 | -0.73 | -1.24 | 0.68 | -0.55 |
| 4ge9 | PRO232 | -0.66 | -0.39 | -1.05 | 0.41 | -0.64 |
