Binding information for 1b40_ligand_2_90.mol2(FDBF00025)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1b40_ligand_2_90.mol2 | 1b40 | 1 | -5.90 | C(C)C[NH3+] | 4 |
Structure and binding mode of 1b40_ligand_2_90.mol2(FDBF00025)
Important binding residues for 1b40_ligand_2_90.mol2(FDBF00025)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1b40 | PRO35 | -0.10 | 0.44 | 0.34 | -0.65 | -0.31 |
| 1b40 | GLU229 | -0.01 | -28.85 | -28.86 | 28.55 | -0.31 |
| 1b40 | TYR245 | -1.05 | 17.98 | 16.93 | -18.37 | -1.44 |
| 1b40 | ASN246 | 0.84 | -14.67 | -13.83 | 10.05 | -3.77 |
| 1b40 | ASN247 | -0.57 | -5.06 | -5.63 | 4.87 | -0.76 |
| 1b40 | TYR269 | -0.52 | 11.85 | 11.33 | -15.42 | -4.08 |
| 1b40 | CYS417 | -0.43 | -0.12 | -0.55 | -0.12 | -0.66 |
| 1b40 | TYR485 | -0.78 | 16.78 | 16 | -16.71 | -0.70 |
| 1b40 | ASP505 | -0.06 | -26.44 | -26.5 | 25.96 | -0.54 |
