Binding information for 4xbb_ligand_frag_5.mol2(FDBF00013)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4xbb_ligand_frag_5.mol2 | 4xbb | 1 | -5.82 | C1=CC=NC1=O | 6 |
Structure and binding mode of 4xbb_ligand_frag_5.mol2(FDBF00013)
Important binding residues for 4xbb_ligand_frag_5.mol2(FDBF00013)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4xbb | ILE135 | -1.14 | 0.87 | -0.27 | -0.46 | -0.73 |
| 4xbb | PRO136 | -1.14 | 0.68 | -0.46 | -0.82 | -1.27 |
| 4xbb | HIS157 | -0.16 | -4.10 | -4.26 | 3.10 | -1.15 |
| 4xbb | ALA159 | -0.54 | 0.19 | -0.35 | -0.14 | -0.49 |
| 4xbb | ALA160 | -0.83 | -0.46 | -1.29 | 0.54 | -0.74 |
