Binding information for 5e1s_ligand_3_83.mol2(FDBF07628)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5e1s_ligand_3_83.mol2 | 5e1s | 0.488889 | -4.92 | C(OC)C[NH+]1CC[NH2+]CC1 | 10 |
Structure and binding mode of 5e1s_ligand_3_83.mol2(FDBF07628)
Important binding residues for 5e1s_ligand_3_83.mol2(FDBF07628)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5e1s | GLU1012 | -0.03 | -36.70 | -36.73 | 36.34 | -0.39 |
| 5e1s | ALA1080 | -0.31 | -7.54 | -7.85 | 7.53 | -0.32 |
| 5e1s | GLY1082 | -0.27 | 0.54 | 0.27 | -0.84 | -0.57 |
| 5e1s | ASP1083 | -0.06 | -38.82 | -38.88 | 38.48 | -0.40 |
| 5e1s | PRO1099 | -0.55 | 1.05 | 0.5 | -1.09 | -0.59 |
| 5e1s | VAL1140 | -0.04 | -33.70 | -33.74 | 33.30 | -0.44 |
