Binding information for 2x91_ligand_3_16.mol2(FDBF01686)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2x91_ligand_3_16.mol2 | 2x91 | 1 | -6.16 | CC[C@H]([NH2+]C)C(=O)O | 8 |
Structure and binding mode of 2x91_ligand_3_16.mol2(FDBF01686)
Important binding residues for 2x91_ligand_3_16.mol2(FDBF01686)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2x91 | ALA338 | -0.45 | -5.21 | -5.66 | 3.72 | -1.95 |
| 2x91 | SER339 | -0.69 | -0.79 | -1.48 | 0.76 | -0.72 |
| 2x91 | GLU395 | -0.59 | 22.13 | 21.54 | -26.01 | -4.47 |
| 2x91 | VAL502 | -0.33 | -0.09 | -0.42 | 0.10 | -0.32 |
