Binding information for 4mx1_ligand_2_8.mol2(FDBF06333)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mx1_ligand_2_8.mol2 | 4mx1 | 1 | -6.46 | O=C(NC)Nc1ccccc1 | 11 |
Structure and binding mode of 4mx1_ligand_2_8.mol2(FDBF06333)
Important binding residues for 4mx1_ligand_2_8.mol2(FDBF06333)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mx1 | ASN78 | -0.65 | 0.33 | -0.32 | -0.01 | -0.33 |
| 4mx1 | SER210 | -0.33 | -0.61 | -0.94 | 0.26 | -0.68 |
| 4mx1 | TRP211 | -1.99 | -1.06 | -3.05 | 0.77 | -2.29 |
| 4mx1 | GLY212 | -0.25 | -3.16 | -3.41 | 1.77 | -1.65 |
| 4mx1 | VAL256 | -0.56 | 0.09 | -0.47 | -0.07 | -0.54 |
