Binding information for 3ebi_ligand_3_36.mol2(FDBF00194)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ebi_ligand_3_36.mol2 | 3ebi | 1 | -7.32 | c1(ccccc1)CCC[NH3+] | 10 |
Structure and binding mode of 3ebi_ligand_3_36.mol2(FDBF00194)
Important binding residues for 3ebi_ligand_3_36.mol2(FDBF00194)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ebi | GLU319 | 1.12 | -53.33 | -52.21 | 42.84 | -9.37 |
| 3ebi | ALA320 | -0.48 | 0.18 | -0.3 | -0.05 | -0.35 |
| 3ebi | VAL459 | -1.06 | 1.45 | 0.39 | -1.32 | -0.92 |
| 3ebi | MET462 | -1.07 | -0.80 | -1.87 | -0.32 | -2.19 |
| 3ebi | GLU463 | 2.93 | -55.22 | -52.29 | 41.62 | -10.68 |
| 3ebi | GLU497 | -0.14 | -29.72 | -29.86 | 29.15 | -0.71 |
| 3ebi | GLU519 | -0.56 | -35.62 | -36.18 | 30.67 | -5.51 |
| 3ebi | TYR575 | -1.25 | 1.92 | 0.67 | -1.41 | -0.73 |
| 3ebi | TYR580 | -0.51 | 13.65 | 13.14 | -13.56 | -0.42 |
| 3ebi | MET1034 | -0.61 | -12.70 | -13.31 | 12.71 | -0.60 |
