Binding information for 4k4f_ligand_frag_1.mol2(FDBF00707)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4k4f_ligand_frag_1.mol2 | 4k4f | 0.823529 | -6.42 | C1C(OC(=O)N1)(C)C | 8 |
Structure and binding mode of 4k4f_ligand_frag_1.mol2(FDBF00707)
Important binding residues for 4k4f_ligand_frag_1.mol2(FDBF00707)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4k4f | HIS1184 | -0.34 | -0.05 | -0.39 | 0.02 | -0.36 |
| 4k4f | PHE1208 | -1.00 | -0.12 | -1.12 | 0.25 | -0.87 |
| 4k4f | ILE1212 | -0.85 | -2.00 | -2.85 | 0.55 | -2.30 |
| 4k4f | TYR1213 | 0.67 | -2.28 | -1.61 | 0.53 | -1.08 |
| 4k4f | ILE1228 | -0.42 | 0.10 | -0.32 | -0.14 | -0.46 |
