Binding information for 1b52_ligand_3_11.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1b52_ligand_3_11.mol2 | 1b52 | 1 | -5.95 | C([NH3+])CCC | 5 |
Structure and binding mode of 1b52_ligand_3_11.mol2(FDBF00030)
Important binding residues for 1b52_ligand_3_11.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1b52 | GLU32 | -0.51 | -22.90 | -23.41 | 22.92 | -0.50 |
| 1b52 | VAL34 | -0.63 | 0.17 | -0.46 | -0.22 | -0.68 |
| 1b52 | TYR109 | -0.20 | -15.87 | -16.07 | 15.41 | -0.66 |
| 1b52 | TRP416 | -1.01 | -3.07 | -4.08 | 0.57 | -3.51 |
| 1b52 | CYS417 | -0.57 | -7.81 | -8.38 | 4.52 | -3.87 |
| 1b52 | ASP419 | 0.99 | -55.36 | -54.37 | 48.07 | -6.30 |
| 1b52 | PHE426 | -0.04 | -17.74 | -17.78 | 17.44 | -0.34 |
