Binding information for 3egt_ligand_2_34.mol2(FDBF00357)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3egt_ligand_2_34.mol2 | 3egt | 1 | -6.11 | O(c1c[nH+]ccc1)C | 8 |
Structure and binding mode of 3egt_ligand_2_34.mol2(FDBF00357)
Important binding residues for 3egt_ligand_2_34.mol2(FDBF00357)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3egt | TYR99 | -1.40 | -0.57 | -1.97 | 0.58 | -1.39 |
| 3egt | LEU100 | -0.57 | -0.25 | -0.82 | 0.19 | -0.62 |
| 3egt | ASP103 | -1.04 | -30.46 | -31.5 | 28.93 | -2.57 |
| 3egt | ASP104 | -0.05 | -34.65 | -34.7 | 34.15 | -0.55 |
| 3egt | ASP107 | -0.08 | -35.62 | -35.7 | 34.52 | -1.18 |
| 3egt | GLN172 | -1.36 | -1.75 | -3.11 | 2.76 | -0.35 |
| 3egt | ASP175 | -0.09 | -36.00 | -36.09 | 35.61 | -0.48 |
| 3egt | LYS212 | -1.05 | 22.77 | 21.72 | -22.15 | -0.43 |
| 3egt | THR213 | -0.27 | -3.54 | -3.81 | 2.42 | -1.38 |
| 3egt | TYR216 | -0.86 | 17.28 | 16.42 | -16.83 | -0.41 |
| 3egt | GLN252 | -0.26 | -19.34 | -19.6 | 19.29 | -0.31 |
| 3egt | ASP256 | -0.02 | -29.70 | -29.72 | 29.39 | -0.33 |
