Structure of PDB 5fky Chain A Binding Site BS01

Receptor Information
>5fky Chain A (length=644) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSSSKKGML
ISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQT
FAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKN
KMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAI
HPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAE
LLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQ
IMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLGPVY
GNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTWKDA
IRTILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKE
GKNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTA
EMGEEVLKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVKT
ATRVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMLPLQVKANRVL
ISPVEIELDAIYPGENIQINFLSAGLQKAPVKFVRFQFVLTIEK
Ligand information
Ligand ID2J4
InChIInChI=1S/C7H12N2O4S/c8-7-9-3-5(12)4(11)2(1-10)13-6(3)14-7/h2-6,10-12H,1H2,(H2,8,9)/t2-,3-,4-,5-,6-/m1/s1
InChIKeyPUFNZEXJKQHIQN-QZABAPFNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@@H]2[C@H](O1)SC(=N2)N)O)O)O
CACTVS 3.341NC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
ACDLabs 10.04N1=C(SC2OC(C(O)C(O)C12)CO)N
OpenEye OEToolkits 1.5.0C(C1C(C(C2C(O1)SC(=N2)N)O)O)O
CACTVS 3.341NC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
FormulaC7 H12 N2 O4 S
Name(3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
ChEMBL
DrugBank
ZINC
PDB chain5fky Chain A Residue 1717 [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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PDB5fky Analysis of transition state mimicry by tight binding aminothiazoline inhibitors provides insight into catalysis by humanO-GlcNAcase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G135 K166 D242 Y282 V314 W337 N339 D344
Binding residue
(residue number reindexed from 1)		G129 K160 D236 Y276 V308 W331 N333 D338
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.33,Ki=4.7nM
Enzymatic activity
Enzyme Commision number 3.2.1.169: protein O-GlcNAcase.
Gene Ontology
Molecular Function
GO:0015929 hexosaminidase activity
GO:0016231 beta-N-acetylglucosaminidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0042802 identical protein binding
GO:0102571 [protein]-3-O-(N-acetyl-D-glucosaminyl)-L-serine/L-threonine O-N-acetyl-alpha-D-glucosaminase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006517 protein deglycosylation
GO:1901135 carbohydrate derivative metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5fky, PDBe:5fky, PDBj:5fky
PDBsum5fky
PubMed29997861
UniProtQ89ZI2|OGA_BACTN O-GlcNAcase BT_4395 (Gene Name=BT_4395)

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