Binding information for 4hy0_ligand_frag_3.mol2(FDBF00861)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hy0_ligand_frag_3.mol2 | 4hy0 | 0.970588 | -6.06 | C(=O)N1C[C@H]2CCC[N@@H+]2CC1 | 11 |
Structure and binding mode of 4hy0_ligand_frag_3.mol2(FDBF00861)
Important binding residues for 4hy0_ligand_frag_3.mol2(FDBF00861)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hy0 | GLY306 | -0.53 | -3.86 | -4.39 | 3.51 | -0.88 |
| 4hy0 | LEU307 | -1.08 | -0.22 | -1.3 | -0.39 | -1.68 |
| 4hy0 | THR308 | -0.78 | -1.43 | -2.21 | 0.81 | -1.40 |
| 4hy0 | TRP323 | -2.87 | -3.13 | -6 | 3.38 | -2.62 |
| 4hy0 | LEU344 | -0.66 | 0.12 | -0.54 | -0.07 | -0.61 |
