Binding information for 5ajx_ligand_2_14.mol2(FDBF04391)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5ajx_ligand_2_14.mol2 | 5ajx | 0.911765 | -7.44 | c1ccc(cc1)NC(=O)[C@H]1[NH2+]CCC1 | 14 |
Structure and binding mode of 5ajx_ligand_2_14.mol2(FDBF04391)
Important binding residues for 5ajx_ligand_2_14.mol2(FDBF04391)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5ajx | ILE50 | -0.49 | 0.14 | -0.35 | -0.17 | -0.52 |
| 5ajx | VAL217 | -1.11 | -0.40 | -1.51 | 1.02 | -0.49 |
| 5ajx | PHE221 | -0.82 | -13.31 | -14.13 | 13.66 | -0.47 |
| 5ajx | LEU238 | -0.23 | -7.25 | -7.48 | 5.10 | -2.38 |
| 5ajx | ILE241 | -1.41 | -7.85 | -9.26 | 6.85 | -2.42 |
| 5ajx | HIS242 | -1.25 | 0.08 | -1.17 | -0.03 | -1.19 |
| 5ajx | VAL243 | -0.58 | 0.55 | -0.03 | -0.45 | -0.49 |
