Binding information for 4bti_ligand_frag_9.mol2(FDBF00785)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bti_ligand_frag_9.mol2 | 4bti | 0.931034 | -6.02 | N1CCCCC1=O | 7 |
Structure and binding mode of 4bti_ligand_frag_9.mol2(FDBF00785)
Important binding residues for 4bti_ligand_frag_9.mol2(FDBF00785)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bti | THR98 | -0.83 | -0.05 | -0.88 | 0.38 | -0.50 |
| 4bti | TYR99 | -0.95 | -0.55 | -1.5 | 1.01 | -0.49 |
| 4bti | PHE174 | -1.07 | -0.05 | -1.12 | 0.14 | -0.98 |
| 4bti | TRP215 | -1.94 | -0.20 | -2.14 | 0.59 | -1.56 |
