Binding information for 3ekr_ligand_frag_0.mol2(FDBF00002)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ekr_ligand_frag_0.mol2 | 3ekr | 1 | -5.96 | N1(C=O)CCCC1 | 7 |
Structure and binding mode of 3ekr_ligand_frag_0.mol2(FDBF00002)
Important binding residues for 3ekr_ligand_frag_0.mol2(FDBF00002)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ekr | ALA55 | -1.24 | 0.06 | -1.18 | -0.25 | -1.43 |
| 3ekr | ILE96 | -0.73 | 0.04 | -0.69 | -0.19 | -0.88 |
| 3ekr | GLY97 | -0.99 | -2.03 | -3.02 | 1.89 | -1.14 |
| 3ekr | MET98 | -1.30 | -0.38 | -1.68 | 0.41 | -1.26 |
