Binding information for 4bt3_ligand_frag_1.mol2(FDBF00041)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bt3_ligand_frag_1.mol2 | 4bt3 | 1 | -5.65 | C(O)C | 3 |
Structure and binding mode of 4bt3_ligand_frag_1.mol2(FDBF00041)
Important binding residues for 4bt3_ligand_frag_1.mol2(FDBF00041)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bt3 | THR58 | -0.68 | 0.02 | -0.66 | 0.00 | -0.66 |
| 4bt3 | GLU65 | -0.46 | 1.01 | 0.55 | -0.98 | -0.42 |
| 4bt3 | PHE93 | -0.55 | -0.10 | -0.65 | 0.21 | -0.44 |
| 4bt3 | HIS207 | -0.23 | 0.65 | 0.42 | -1.95 | -1.53 |
