Structure of PDB 5oar Chain B Binding Site BS01

Receptor Information
>5oar Chain B (length=497) Species: 5062 (Aspergillus oryzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNSLQYVNVQVKDIEADLQHGVDESYTLDVEEDSDTITINAETVWGALHA
FTTLQQLVISDGHGGLIIEEPVNIKDSPLYPYRGIMLDTGRNFVSLPKIF
EQLEGMSLSKLNVLHWHIDDAQSWPIWVDVYPEMVKDAYSPHEIYSRNDV
RNIVNYARARGIRVIPEIDMPSHSSSGWKQVDPEMVTCTDSWWSNDDWPL
HTAVEPNPGQLDIIYNKTYEVVGNVYKELSDIFPDHWFHVGGDEIQPNCF
NFSTHVTKWFAEDPSRTYHDLAQYWVDHAVPIFQNYSQERRLVMWEDIAL
SADNAHDVPKNIVMQSWNNGLEYISNLTARGYDVIVSSSDFLYLDCGHGG
FVTNDPRYNVMANPDANTPNFNYGGNGGSWCAPYKTWQRIYDYDFTLNLT
ETQAKHIIGATAPLWGEQVDDINVSSMFWPRAAALAELVWSGNRDANGNK
RTTEMTQRILNFREYLVANGVQAQALVPKYCLQHPHACDLYRNQAAI
Ligand information
Ligand IDNGT
InChIInChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1
InChIKeyDRHXTSWSUAJOJZ-FMDGEEDCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=NC2C(C(C(OC2S1)CO)O)O
ACDLabs 10.04N1=C(SC2OC(C(O)C(O)C12)CO)C
OpenEye OEToolkits 1.5.0CC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
CACTVS 3.341CC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
CACTVS 3.341CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
FormulaC8 H13 N O4 S
Name3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL
ChEMBLCHEMBL257158
DrugBankDB03747
ZINCZINC000016051892
PDB chain5oar Chain B Residue 707 [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)		R193 D345 E346 W397 W419 Y445 D447 W482 W517 E519
Binding residue
(residue number reindexed from 1)		R91 D243 E244 W295 W317 Y343 D345 W380 W415 E417
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D345 E346
Catalytic site (residue number reindexed from 1) D243 E244
Enzyme Commision number 3.2.1.52: beta-N-acetylhexosaminidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004563 beta-N-acetylhexosaminidase activity
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5oar, PDBe:5oar, PDBj:5oar
PDBsum5oar
PubMed29239122
UniProtQ8J2T0|HEXA_ASPOZ Beta-hexosaminidase (Gene Name=nagA)

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