Binding information for 3bwk_ligand_2_1.mol2(FDBF07628)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bwk_ligand_2_1.mol2 | 3bwk | 0.444444 | -5.97 | C(NC(=O)N1CCOCC1)C | 11 |
Structure and binding mode of 3bwk_ligand_2_1.mol2(FDBF07628)
Important binding residues for 3bwk_ligand_2_1.mol2(FDBF07628)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bwk | CYS51 | -0.34 | -0.15 | -0.49 | 0.14 | -0.35 |
| 3bwk | TRP52 | -0.51 | -0.15 | -0.66 | 0.27 | -0.39 |
| 3bwk | GLY91 | -1.27 | 0.15 | -1.12 | 0.42 | -0.70 |
| 3bwk | GLY92 | -0.94 | -2.25 | -3.19 | 2.48 | -0.71 |
| 3bwk | TYR93 | -1.76 | -1.09 | -2.85 | 1.70 | -1.15 |
| 3bwk | ASN182 | -0.66 | 0.20 | -0.46 | 0.09 | -0.38 |
| 3bwk | HIS183 | -0.60 | 0.03 | -0.57 | 0.07 | -0.50 |
| 3bwk | ALA184 | -0.30 | 0.02 | -0.28 | -0.06 | -0.34 |
