Binding information for 3ebi_ligand_2_13.mol2(FDBF00025)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ebi_ligand_2_13.mol2 | 3ebi | 1 | -5.86 | CCC[NH3+] | 4 |
Structure and binding mode of 3ebi_ligand_2_13.mol2(FDBF00025)
Important binding residues for 3ebi_ligand_2_13.mol2(FDBF00025)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ebi | GLU319 | 2.74 | -55.12 | -52.38 | 43.18 | -9.19 |
| 3ebi | VAL459 | -0.49 | 1.61 | 1.12 | -1.50 | -0.37 |
| 3ebi | MET462 | -0.91 | -0.95 | -1.86 | -0.32 | -2.18 |
| 3ebi | GLU463 | 2.96 | -56.11 | -53.15 | 42.38 | -10.77 |
| 3ebi | GLU497 | -0.13 | -30.37 | -30.5 | 29.77 | -0.73 |
| 3ebi | GLU519 | -0.53 | -36.18 | -36.71 | 31.32 | -5.39 |
| 3ebi | TYR575 | -0.60 | 2.16 | 1.56 | -1.95 | -0.40 |
| 3ebi | TYR580 | -0.45 | 13.80 | 13.35 | -13.82 | -0.46 |
