Binding information for 3hrb_ligand_frag_2.mol2(FDBF01635)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hrb_ligand_frag_2.mol2 | 3hrb | 0.733333 | -6.09 | c1cc[n+](cc1N)O | 8 |
Structure and binding mode of 3hrb_ligand_frag_2.mol2(FDBF01635)
Important binding residues for 3hrb_ligand_frag_2.mol2(FDBF01635)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hrb | VAL38 | -0.67 | 1.06 | 0.39 | -1.07 | -0.68 |
| 3hrb | ALA51 | -0.84 | 0.52 | -0.32 | -0.48 | -0.81 |
| 3hrb | HIS107 | -0.04 | -6.01 | -6.05 | 5.28 | -0.76 |
| 3hrb | LEU108 | -0.98 | 1.47 | 0.49 | -1.21 | -0.72 |
| 3hrb | LEU167 | -0.81 | 1.28 | 0.47 | -1.33 | -0.86 |
