Structure of PDB 4ur9 Chain B Binding Site BS01

Receptor Information
>4ur9 Chain B (length=667) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSK
KGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYY
ALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKF
YGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDF
VWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQ
KQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLN
PSIQIMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLL
GPVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQT
WKDAIRTILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLK
AFKEGKNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQF
KLTAEMGEEVLKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQP
GVKTATRVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMLPLQVKA
NRVLISPVEIELDAIYPGENIQIRLEISTDGKEWKTVDLKSRLSAGLQKA
PVKFVRLRQFVLTIEKK
Ligand information
Ligand IDBK9
InChIInChI=1S/C10H10N2O/c1-2-13-10-8-5-3-4-6-9(8)11-7-12-10/h3-7H,2H2,1H3
InChIKeyKHYIWRGNPLBXDS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ncnc2ccccc12
ACDLabs 12.01n2c1c(cccc1)c(OCC)nc2
OpenEye OEToolkits 1.7.6CCOc1c2ccccc2ncn1
FormulaC10 H10 N2 O
Name4-ethoxyquinazoline
ChEMBLCHEMBL263379
DrugBank
ZINCZINC000000343321
PDB chain4ur9 Chain B Residue 1717 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ur9 Discovery of Selective Small-Molecule Activators of a Bacterial Glycoside Hydrolase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y137 D344 R347 Y550
Binding residue
(residue number reindexed from 1)		Y135 D342 R345 Y548
Annotation score1
Binding affinityMOAD: Kd=3.1mM
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:4ur9, PDBe:4ur9, PDBj:4ur9
PDBsum4ur9
PubMed25291993
UniProtQ89ZI2|OGA_BACTN O-GlcNAcase BT_4395 (Gene Name=BT_4395)

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