Binding information for 3hvh_ligand_frag_6.mol2(FDBF02238)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hvh_ligand_frag_6.mol2 | 3hvh | 1 | -6.30 | [nH+]1c[nH]c2c1ncnc2 | 9 |
Structure and binding mode of 3hvh_ligand_frag_6.mol2(FDBF02238)
Important binding residues for 3hvh_ligand_frag_6.mol2(FDBF02238)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hvh | LEU108 | -0.32 | -0.27 | -0.59 | 0.16 | -0.43 |
| 3hvh | GLY109 | -0.56 | -0.09 | -0.65 | -0.02 | -0.67 |
| 3hvh | GLU133 | -1.18 | -2.47 | -3.65 | 2.45 | -1.19 |
| 3hvh | MET134 | -2.18 | -1.08 | -3.26 | 0.65 | -2.61 |
| 3hvh | GLY160 | -0.37 | -0.48 | -0.85 | 0.35 | -0.50 |
| 3hvh | ALA161 | -0.65 | -1.17 | -1.82 | 0.33 | -1.48 |
| 3hvh | SER162 | -0.34 | -1.60 | -1.94 | 0.59 | -1.35 |
| 3hvh | HIS185 | -1.22 | -0.09 | -1.31 | 0.34 | -0.97 |
| 3hvh | TRP186 | -1.39 | -1.60 | -2.99 | 1.43 | -1.56 |
