Binding information for 4ge4_ligand_frag_1.mol2(FDBF00365)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ge4_ligand_frag_1.mol2 | 4ge4 | 0.808511 | -6.79 | c1ccc(c(n1)C)O | 8 |
Structure and binding mode of 4ge4_ligand_frag_1.mol2(FDBF00365)
Important binding residues for 4ge4_ligand_frag_1.mol2(FDBF00365)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ge4 | LEU121 | -0.44 | -0.01 | -0.45 | -0.04 | -0.49 |
| 4ge4 | TYR142 | -2.96 | 0.08 | -2.88 | 0.87 | -2.02 |
| 4ge4 | TYR195 | -0.29 | -1.17 | -1.46 | 1.02 | -0.44 |
| 4ge4 | VAL197 | -0.55 | -0.08 | -0.63 | 0.08 | -0.55 |
| 4ge4 | ASN202 | -0.01 | -1.30 | -1.31 | 0.85 | -0.45 |
| 4ge4 | PRO232 | -0.67 | -0.48 | -1.15 | 0.42 | -0.73 |
