Binding information for 1b6h_ligand_3_363.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1b6h_ligand_3_363.mol2 | 1b6h | 1 | -5.96 | C(CC)C[NH3+] | 5 |
Structure and binding mode of 1b6h_ligand_3_363.mol2(FDBF00030)
Important binding residues for 1b6h_ligand_3_363.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1b6h | VAL34 | -1.02 | 2.17 | 1.15 | -1.51 | -0.36 |
| 1b6h | GLU229 | -0.02 | -31.98 | -32 | 31.64 | -0.36 |
| 1b6h | TYR245 | 0.05 | 15.67 | 15.72 | -18.95 | -3.23 |
| 1b6h | ASN246 | -1.17 | -9.82 | -10.99 | 8.72 | -2.26 |
| 1b6h | ASN247 | -0.57 | -9.30 | -9.87 | 6.67 | -3.20 |
| 1b6h | TYR269 | -0.75 | 13.69 | 12.94 | -13.97 | -1.03 |
| 1b6h | TRP397 | -0.16 | -13.02 | -13.18 | 12.87 | -0.32 |
| 1b6h | TYR485 | -0.89 | 16.39 | 15.5 | -16.16 | -0.66 |
