PDB Entry (3igu) |
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PDB ID: 3igu | Resolution: 2.15 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 19683538 | DOI: 10.1016/j.jmb.2009.08.021 | |
Protein |
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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 |
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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 |
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