Binding information for 4b80_ligand_4_31.mol2(FDBF00070)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4b80_ligand_4_31.mol2 | 4b80 | 1 | -6.36 | [NH+](CC)(CC)CC | 7 |
Structure and binding mode of 4b80_ligand_4_31.mol2(FDBF00070)
Important binding residues for 4b80_ligand_4_31.mol2(FDBF00070)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4b80 | TRP86 | -2.87 | -2.57 | -5.44 | 2.54 | -2.90 |
| 4b80 | GLY121 | -0.66 | 1.94 | 1.28 | -1.79 | -0.51 |
| 4b80 | SER203 | -0.38 | 0.25 | -0.13 | -0.25 | -0.38 |
| 4b80 | TYR337 | -1.17 | 16.77 | 15.6 | -15.97 | -0.37 |
| 4b80 | GLY448 | -0.54 | 0.20 | -0.34 | -0.01 | -0.35 |
