Binding information for 4f49_ligand_frag_10.mol2(FDBF00013)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4f49_ligand_frag_10.mol2 | 4f49 | 1 | -5.75 | C1=CC=NC1=O | 6 |
Structure and binding mode of 4f49_ligand_frag_10.mol2(FDBF00013)
Important binding residues for 4f49_ligand_frag_10.mol2(FDBF00013)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4f49 | PHE139 | -0.99 | 0.40 | -0.59 | -0.14 | -0.73 |
| 4f49 | ILE140 | -1.19 | 1.30 | 0.11 | -0.48 | -0.37 |
| 4f49 | ALA141 | -0.59 | 0.45 | -0.14 | -0.59 | -0.73 |
| 4f49 | CYS144 | -0.23 | -0.29 | -0.52 | 0.22 | -0.31 |
| 4f49 | HIS162 | 0.08 | -4.51 | -4.43 | 3.09 | -1.33 |
| 4f49 | LEU164 | -0.58 | 0.43 | -0.15 | -0.51 | -0.66 |
| 4f49 | HIS171 | -0.55 | -1.54 | -2.09 | 1.06 | -1.03 |
