Binding information for 1j1a_ligand_5_2569.mol2(FDBF00234)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1j1a_ligand_5_2569.mol2 | 1j1a | 1 | -6.74 | CC(C)NC(=O)CC | 8 |
Structure and binding mode of 1j1a_ligand_5_2569.mol2(FDBF00234)
Important binding residues for 1j1a_ligand_5_2569.mol2(FDBF00234)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1j1a | HIS27 | -0.43 | 1.79 | 1.36 | -2.13 | -0.77 |
| 1j1a | CYS28 | -0.80 | -1.39 | -2.19 | 1.19 | -0.99 |
| 1j1a | GLY29 | -0.70 | 1.00 | 0.3 | -1.16 | -0.86 |
| 1j1a | GLY31 | -0.17 | 1.01 | 0.84 | -1.76 | -0.93 |
| 1j1a | TYR51 | -1.01 | -0.07 | -1.08 | 0.52 | -0.56 |
