Binding information for 1b4h_ligand_2_90.mol2(FDBF00025)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1b4h_ligand_2_90.mol2 | 1b4h | 1 | -5.86 | C(C)C[NH3+] | 4 |
Structure and binding mode of 1b4h_ligand_2_90.mol2(FDBF00025)
Important binding residues for 1b4h_ligand_2_90.mol2(FDBF00025)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1b4h | TYR245 | -0.81 | 18.60 | 17.79 | -20.16 | -2.38 |
| 1b4h | ASN246 | 1.23 | -16.09 | -14.86 | 9.97 | -4.89 |
| 1b4h | ASN247 | -0.54 | -6.90 | -7.44 | 5.62 | -1.82 |
| 1b4h | TYR269 | 0.80 | 13.60 | 14.4 | -14.79 | -0.39 |
| 1b4h | CYS417 | -0.39 | -0.30 | -0.69 | 0.08 | -0.60 |
| 1b4h | TYR485 | -0.75 | 16.85 | 16.1 | -16.65 | -0.55 |
| 1b4h | ASP505 | -0.04 | -22.41 | -22.45 | 22.05 | -0.40 |
