Binding information for 4hy5_ligand_frag_3.mol2(FDBF00861)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hy5_ligand_frag_3.mol2 | 4hy5 | 0.970588 | -5.90 | C(=O)N1C[C@H]2CCC[N@@H+]2CC1 | 11 |
Structure and binding mode of 4hy5_ligand_frag_3.mol2(FDBF00861)
Important binding residues for 4hy5_ligand_frag_3.mol2(FDBF00861)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hy5 | LEU307 | -1.17 | -0.52 | -1.69 | -0.31 | -2.00 |
| 4hy5 | ARG308 | -0.76 | 15.40 | 14.64 | -15.88 | -1.25 |
| 4hy5 | TRP323 | -2.63 | -3.23 | -5.86 | 3.60 | -2.26 |
| 4hy5 | PHE324 | -0.57 | -15.10 | -15.67 | 15.28 | -0.39 |
