Binding information for 4djq_ligand_2_90.mol2(FDBF07624)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4djq_ligand_2_90.mol2 | 4djq | 0.529412 | -5.69 | C(C)N1CCNC1=O | 8 |
Structure and binding mode of 4djq_ligand_2_90.mol2(FDBF07624)
Important binding residues for 4djq_ligand_2_90.mol2(FDBF07624)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4djq | ALA28 | -0.98 | -1.51 | -2.49 | 0.51 | -1.98 |
| 4djq | ASP29 | -1.28 | -0.41 | -1.69 | 0.65 | -1.04 |
| 4djq | ILE47 | -0.69 | 0.47 | -0.22 | -0.42 | -0.64 |
| 4djq | ILE50 | -0.42 | 0.05 | -0.37 | -0.09 | -0.46 |
