Binding information for 1b1h_ligand_3_454.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1b1h_ligand_3_454.mol2 | 1b1h | 1 | -5.96 | CCCC[NH3+] | 5 |
Structure and binding mode of 1b1h_ligand_3_454.mol2(FDBF00030)
Important binding residues for 1b1h_ligand_3_454.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1b1h | VAL34 | -0.98 | 2.10 | 1.12 | -1.48 | -0.36 |
| 1b1h | GLU229 | -0.02 | -32.22 | -32.24 | 31.88 | -0.36 |
| 1b1h | TYR245 | -0.34 | 16.56 | 16.22 | -19.03 | -2.81 |
| 1b1h | ASN246 | -1.16 | -9.59 | -10.75 | 8.78 | -1.97 |
| 1b1h | ASN247 | -0.49 | -9.93 | -10.42 | 6.84 | -3.58 |
| 1b1h | TYR269 | -0.77 | 13.75 | 12.98 | -13.94 | -0.95 |
| 1b1h | TYR485 | -0.85 | 16.39 | 15.54 | -16.11 | -0.57 |
