Binding information for 1a86_ligand_3_79.mol2(FDBF00184)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1a86_ligand_3_79.mol2 | 1a86 | 1 | -6.95 | CC(=O)NCc1ccccc1 | 11 |
Structure and binding mode of 1a86_ligand_3_79.mol2(FDBF00184)
Important binding residues for 1a86_ligand_3_79.mol2(FDBF00184)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1a86 | LEU160 | -1.18 | 0.52 | -0.66 | -0.10 | -0.76 |
| 1a86 | VAL194 | -1.02 | 0.05 | -0.97 | 0.21 | -0.75 |
| 1a86 | HIS197 | -2.51 | 1.29 | -1.22 | 0.43 | -0.79 |
| 1a86 | PRO217 | -0.92 | -0.55 | -1.47 | 1.08 | -0.38 |
| 1a86 | ASN218 | -0.99 | -1.94 | -2.93 | 2.36 | -0.58 |
| 1a86 | TYR219 | -1.52 | -1.55 | -3.07 | 1.11 | -1.96 |
