Binding information for 4djh_ligand_frag_5.mol2(FDBF00666)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4djh_ligand_frag_5.mol2 | 4djh | 1 | -6.40 | [NH2+]1C[C@@H]([C@H](CC1)C)C | 8 |
Structure and binding mode of 4djh_ligand_frag_5.mol2(FDBF00666)
Important binding residues for 4djh_ligand_frag_5.mol2(FDBF00666)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4djh | THR111 | -1.24 | -3.14 | -4.38 | 2.35 | -2.04 |
| 4djh | PHE114 | -0.27 | 1.14 | 0.87 | -1.20 | -0.33 |
| 4djh | VAL134 | -0.85 | -1.88 | -2.73 | 1.92 | -0.80 |
| 4djh | LEU135 | -0.34 | -1.23 | -1.57 | 1.14 | -0.43 |
| 4djh | ASP138 | -0.39 | -43.80 | -44.19 | 43.16 | -1.03 |
| 4djh | ILE316 | -0.56 | -0.22 | -0.78 | 0.21 | -0.57 |
| 4djh | TYR320 | -0.92 | -0.71 | -1.63 | 0.82 | -0.82 |
