Binding information for 1b32_ligand_3_91.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1b32_ligand_3_91.mol2 | 1b32 | 1 | -5.95 | CCCC[NH3+] | 5 |
Structure and binding mode of 1b32_ligand_3_91.mol2(FDBF00030)
Important binding residues for 1b32_ligand_3_91.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1b32 | GLU32 | -0.50 | -23.07 | -23.57 | 23.07 | -0.50 |
| 1b32 | VAL34 | -0.85 | 0.10 | -0.75 | -0.19 | -0.93 |
| 1b32 | TYR109 | -0.11 | -15.65 | -15.76 | 15.27 | -0.49 |
| 1b32 | TRP416 | -1.14 | -2.55 | -3.69 | 0.32 | -3.37 |
| 1b32 | CYS417 | -0.03 | -8.50 | -8.53 | 4.60 | -3.93 |
| 1b32 | ASP419 | 0.49 | -54.95 | -54.46 | 47.93 | -6.54 |
| 1b32 | PHE426 | -0.04 | -17.88 | -17.92 | 17.55 | -0.37 |
