PDB Entry (1jz2)
PDB ID: 1jz2 Resolution: 2.1 Å Exp. Method: X-RAY DIFFRACTION
PMID: 11732897 DOI: 10.1021/bi011727i
Protein
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
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
-