Structure of PDB 5oar Chain A Binding Site BS01

Receptor Information
>5oar Chain A (length=72) Species: 5062 (Aspergillus oryzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGVNPLPAPREISWGSSGPKSIAGELQLRTDSDSADGIVADAWNRAWETI
VALRWVPAATEAPISSFEPFPT
Ligand information
Ligand IDMAN
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1
InChIKeyWQZGKKKJIJFFOK-PQMKYFCFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-mannopyranose;
alpha-D-mannose;
D-mannose;
mannose
ChEMBLCHEMBL365590
DrugBank
ZINCZINC000003860903
PDB chain5oar Chain A Residue 102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5oar Crystal structure of native beta-N-acetylhexosaminidase isolated from Aspergillus oryzae sheds light onto its substrate specificity, high stability, and regulation by propeptide.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S83 S84 F85
Binding residue
(residue number reindexed from 1)		S65 S66 F67
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.52: beta-N-acetylhexosaminidase.
External links
PDB RCSB:5oar, PDBe:5oar, PDBj:5oar
PDBsum5oar
PubMed29239122
UniProtQ8J2T0|HEXA_ASPOZ Beta-hexosaminidase (Gene Name=nagA)

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