Binding information for 2bys_ligand_frag_3.mol2(FDBF00663)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bys_ligand_frag_3.mol2 | 2bys | 1 | -6.50 | C1CCCC[NH+]1C | 7 |
Structure and binding mode of 2bys_ligand_frag_3.mol2(FDBF00663)
Important binding residues for 2bys_ligand_frag_3.mol2(FDBF00663)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bys | TRP147 | -1.95 | -8.75 | -10.7 | 8.68 | -2.02 |
| 2bys | VAL148 | -0.24 | -0.39 | -0.63 | 0.28 | -0.35 |
| 2bys | TYR188 | -1.34 | 0.09 | -1.25 | 0.01 | -1.25 |
| 2bys | CYS190 | -0.63 | 0.55 | -0.08 | -0.86 | -0.93 |
| 2bys | TYR195 | -1.14 | -2.68 | -3.82 | 2.43 | -1.39 |
| 2bys | TYR55 | -1.30 | 15.86 | 14.56 | -15.22 | -0.66 |
| 2bys | ILE118 | -0.85 | -1.27 | -2.12 | 1.50 | -0.61 |
