Binding information for 5bml_ligand_frag_3.mol2(FDBF00656)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5bml_ligand_frag_3.mol2 | 5bml | 0.756757 | -5.95 | C(=O)Nc1cccs1 | 8 |
Structure and binding mode of 5bml_ligand_frag_3.mol2(FDBF00656)
Important binding residues for 5bml_ligand_frag_3.mol2(FDBF00656)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5bml | VAL90 | -0.74 | -0.20 | -0.94 | -0.06 | -1.00 |
| 5bml | LYS105 | -0.94 | -9.86 | -10.8 | 7.32 | -3.48 |
| 5bml | MET153 | -0.61 | -0.44 | -1.05 | 0.43 | -0.61 |
| 5bml | LEU205 | -0.35 | 0.08 | -0.27 | -0.06 | -0.33 |
| 5bml | ALA215 | -0.50 | -0.39 | -0.89 | 0.27 | -0.62 |
