Binding information for 4knm_ligand_frag_5.mol2(FDBF03061)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4knm_ligand_frag_5.mol2 | 4knm | 1 | -5.68 | c1nc(cc(n1)C)C | 8 |
Structure and binding mode of 4knm_ligand_frag_5.mol2(FDBF03061)
Important binding residues for 4knm_ligand_frag_5.mol2(FDBF03061)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4knm | PHE133 | -0.98 | -0.12 | -1.1 | 0.53 | -0.57 |
| 4knm | VAL134 | -0.57 | -0.02 | -0.59 | -0.04 | -0.62 |
| 4knm | LEU200 | -0.37 | -0.04 | -0.41 | 0.08 | -0.34 |
| 4knm | PRO204 | -0.57 | 0.08 | -0.49 | -0.05 | -0.54 |
