Binding information for 2gmx_ligand_1_2.mol2(FDBF00880)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2gmx_ligand_1_2.mol2 | 2gmx | 1 | -6.10 | O(C)c1ccccc1Br | 9 |
Structure and binding mode of 2gmx_ligand_1_2.mol2(FDBF00880)
Important binding residues for 2gmx_ligand_1_2.mol2(FDBF00880)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2gmx | ILE32 | -1.71 | -0.24 | -1.95 | 0.16 | -1.79 |
| 2gmx | ALA42 | -0.44 | 0.01 | -0.43 | 0.05 | -0.37 |
| 2gmx | LEU110 | -0.47 | 0.11 | -0.36 | -0.00 | -0.37 |
| 2gmx | ALA113 | -1.10 | -0.55 | -1.65 | 0.74 | -0.91 |
| 2gmx | ASN114 | -0.42 | -0.01 | -0.43 | 0.07 | -0.36 |
