PDB Entry (1uwr) |
||
| ||
PDB ID: 1uwr | Resolution: 2.14 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 15147194 | DOI: 10.1021/BI049666M | |
Protein |
|
Protein Name: Beta-galactosidase | |
Uniprot ID/ACC: P22498 (BGAL_SACS2) | Organism: Saccharolobus solfataricus (strain ATCC 35092 / DSM 1617 / JCM 11322 / P2) (Sulfolobus solfataricus) |
Gene Symbol: lacS | Gene ID: 44128742 |
Protein Class: HYDROLASE |
Ligand |
||
Ligand Name: 2-deoxy-2-fluoro-alpha-D-galactose | ||
Canonical SMILES: OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@H]1O | ||
Standard InChI: InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 | ||
HET Code: GAF | PubChem: 446585 | |
DrugBank: - | ChEMBL: CHEMBL1232959 | |
Molecular Formula: C6H11FO5 | Mol. Weight: 182.05905 | logP: -2.2442 |
HBD: 4 | HBA: 5 | |
#Rotatable Bonds: 1 | TPSA: 90.15 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Acyl Substitution | GLU 387 | A | 13.37 | 12.49 | Hemiacetal |
Binding Affinity |
||
- |