Binding information for 4u01_ligand_frag_0.mol2(FDBF00565)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4u01_ligand_frag_0.mol2 | 4u01 | 0.391304 | -5.81 | c1(c2c(ccc1)cccn2)F | 11 |
Structure and binding mode of 4u01_ligand_frag_0.mol2(FDBF00565)
Important binding residues for 4u01_ligand_frag_0.mol2(FDBF00565)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4u01 | GLN80 | -0.41 | -0.46 | -0.87 | 0.47 | -0.40 |
| 4u01 | ARG155 | -1.53 | 0.21 | -1.32 | 0.30 | -1.02 |
| 4u01 | ALA156 | -0.40 | 0.23 | -0.17 | -0.28 | -0.45 |
