PDB Entry (3igu)
PDB ID: 3igu Resolution: 2.15 Å Exp. Method: X-RAY DIFFRACTION
PMID: 19683538 DOI: 10.1016/j.jmb.2009.08.021
Protein
Protein Name: Alpha-N-acetylgalactosaminidase
Uniprot ID/ACC: P17050 (NAGAB_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: NAGA Gene ID: 4668
Protein Class: HYDROLASE
Ligand
Ligand Name:   2-DEOXY-2,2-DIFLUORO-BETA-D-GALACTOPYRANOSE
Canonical SMILES:   FC1(F)[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
Standard InChI:   InChI=1S/C6H10F2O5/c7-6(8)4(11)3(10)2(1-9)13-5(6)12/h2-5,9-12H,1H2/t2-,3+,4+,5-/m1/s1
HET Code:   7JZ PubChem:   44237111
DrugBank:   - ChEMBL:   CHEMBL1230572
Molecular Formula:   C6H10F2O5 Mol. Weight:   200.04964 logP:   -1.947
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 ASP 156 B 20.2 5.84 Hemiacetal
Binding Affinity
-