Binding information for 4hy4_ligand_frag_4.mol2(FDBF00861)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4hy4_ligand_frag_4.mol2 | 4hy4 | 0.970588 | -5.93 | C(=O)N1C[C@H]2CCC[N@@H+]2CC1 | 11 |
Structure and binding mode of 4hy4_ligand_frag_4.mol2(FDBF00861)
Important binding residues for 4hy4_ligand_frag_4.mol2(FDBF00861)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4hy4 | LEU307 | -1.23 | -0.65 | -1.88 | -0.33 | -2.21 |
| 4hy4 | ARG308 | -0.79 | 15.82 | 15.03 | -16.22 | -1.20 |
| 4hy4 | TRP323 | -3.03 | -3.51 | -6.54 | 3.83 | -2.70 |
| 4hy4 | PHE324 | -0.76 | -16.33 | -17.09 | 16.54 | -0.54 |
