Binding information for 1b46_ligand_2_54.mol2(FDBF00025)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1b46_ligand_2_54.mol2 | 1b46 | 1 | -5.90 | CCC[NH3+] | 4 |
Structure and binding mode of 1b46_ligand_2_54.mol2(FDBF00025)
Important binding residues for 1b46_ligand_2_54.mol2(FDBF00025)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1b46 | GLU229 | -0.01 | -29.51 | -29.52 | 29.20 | -0.32 |
| 1b46 | TYR245 | -0.83 | 17.37 | 16.54 | -19.47 | -2.93 |
| 1b46 | ASN246 | 0.33 | -14.87 | -14.54 | 10.63 | -3.91 |
| 1b46 | ASN247 | -0.52 | -5.20 | -5.72 | 4.90 | -0.82 |
| 1b46 | TYR269 | -0.73 | 12.12 | 11.39 | -15.28 | -3.89 |
| 1b46 | CYS417 | -0.17 | -0.14 | -0.31 | -0.09 | -0.40 |
| 1b46 | TYR485 | -0.84 | 17.02 | 16.18 | -16.91 | -0.74 |
| 1b46 | ASP505 | -0.05 | -24.41 | -24.46 | 24.06 | -0.40 |
