Binding information for 3irx_ligand_frag_0.mol2(FDBF01326)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3irx_ligand_frag_0.mol2 | 3irx | 0.666667 | -5.23 | O=CSC | 4 |
Structure and binding mode of 3irx_ligand_frag_0.mol2(FDBF01326)
Important binding residues for 3irx_ligand_frag_0.mol2(FDBF01326)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3irx | LEU100 | -0.46 | -0.32 | -0.78 | 0.19 | -0.59 |
| 3irx | VAL106 | -0.73 | 0.29 | -0.44 | -0.22 | -0.66 |
| 3irx | VAL179 | -0.33 | -0.41 | -0.74 | 0.37 | -0.36 |
| 3irx | TYR188 | -0.56 | 0.09 | -0.47 | 0.04 | -0.42 |
| 3irx | GLY190 | -0.43 | -0.13 | -0.56 | 0.18 | -0.38 |
