Binding information for 5aes_ligand_1_3.mol2(FDBF00132)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5aes_ligand_1_3.mol2 | 5aes | 1 | -6.20 | c1cnc(c(c1CO)O)C | 10 |
Structure and binding mode of 5aes_ligand_1_3.mol2(FDBF00132)
Important binding residues for 5aes_ligand_1_3.mol2(FDBF00132)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5aes | ASN60 | -1.91 | -0.77 | -2.68 | 0.48 | -2.20 |
| 5aes | ARG62 | -0.72 | -1.58 | -2.3 | 1.98 | -0.32 |
| 5aes | HIS178 | -2.62 | -0.26 | -2.88 | 1.39 | -1.48 |
