Binding information for 2cen_ligand_3_164.mol2(FDBF01907)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cen_ligand_3_164.mol2 | 2cen | 0.363636 | -5.31 | C[NH+](NC=O)C | 6 |
Structure and binding mode of 2cen_ligand_3_164.mol2(FDBF01907)
Important binding residues for 2cen_ligand_3_164.mol2(FDBF01907)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2cen | GLY27 | -0.56 | -4.17 | -4.73 | 4.09 | -0.64 |
| 2cen | ALA28 | -0.62 | 1.23 | 0.61 | -1.05 | -0.44 |
| 2cen | ASP29 | -0.10 | -19.62 | -19.72 | 19.38 | -0.34 |
| 2cen | GLY49 | -0.43 | 1.18 | 0.75 | -1.28 | -0.54 |
| 2cen | ILE50 | -0.71 | 0.22 | -0.49 | -0.26 | -0.75 |
| 2cen | LEU123 | -0.21 | -18.87 | -19.08 | 18.72 | -0.36 |
| 2cen | ASP125 | -0.68 | -21.75 | -22.43 | 21.43 | -1.00 |
| 2cen | ILE150 | -0.54 | 1.09 | 0.55 | -1.25 | -0.70 |
| 2cen | ILE184 | -0.47 | 1.10 | 0.63 | -1.13 | -0.49 |
