PDB Entry (1jz2) |
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PDB ID: 1jz2 | Resolution: 2.1 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 11732897 | DOI: 10.1021/bi011727i | |
Protein |
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Protein Name: Beta-galactosidase | |
Uniprot ID/ACC: P00722 (BGAL_ECOLI) | Organism: Escherichia coli (strain K12) |
Gene Symbol: lacZ | Gene ID: 945006 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: 2-deoxy-2-fluoro-beta-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: 2FG | PubChem: 7191874 | |
DrugBank: DB02228 | ChEMBL: CHEMBL1229922 | |
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 537 | B | 11.41 | 8.16 | Hemiacetal |
Binding Affinity |
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