Binding information for 4b77_ligand_frag_2.mol2(FDBF07103)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4b77_ligand_frag_2.mol2 | 4b77 | 0.754098 | -5.65 | C1=CCC(=[NH]1)N | 6 |
Structure and binding mode of 4b77_ligand_frag_2.mol2(FDBF07103)
Important binding residues for 4b77_ligand_frag_2.mol2(FDBF07103)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4b77 | ASP32 | 1.75 | -54.38 | -52.63 | 46.85 | -5.78 |
| 4b77 | SER35 | -0.41 | 2.19 | 1.78 | -2.21 | -0.43 |
| 4b77 | TYR71 | -0.49 | 0.34 | -0.15 | -0.35 | -0.50 |
| 4b77 | ILE118 | -0.28 | 1.04 | 0.76 | -1.11 | -0.35 |
| 4b77 | ASP228 | 0.18 | -45.41 | -45.23 | 42.15 | -3.09 |
| 4b77 | THR231 | -0.53 | -0.54 | -1.07 | 0.34 | -0.74 |
