Structure of PDB 5mi6 Chain A Binding Site BS02

Receptor Information
>5mi6 Chain A (length=688) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKQSSKK
GMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYA
LQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFY
GKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFV
WAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQK
QAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNP
SIQIMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLG
PVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTW
KDAIRTILPSAAEELESFAMHNSDLGPNGHGYRREESMDIQPAAERFLKA
FKEGKNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFK
LTAEMGEEVLKMVEGRNESYFLRKYNHVKALQQQMFYIDQTSNQNPCQPG
VKTATRVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMISNVKNLP
LQVKANRVLISPANEVVKWAAGNSVEIELDAIYPGENIQINFEISTDGKE
WKTVDLKQKERLSAGLQKAPVKFVRFTNVSQFVLTIEK
Ligand information
Ligand ID7NQ
InChIInChI=1S/C13H15N3O2/c1-3-11(17)15-13-14-10-8-6-5-7-9(10)12(16-13)18-4-2/h5-8H,3-4H2,1-2H3,(H,14,15,16,17)
InChIKeyBLXSSFGQMIYBHD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1nc(NC(=O)CC)nc2ccccc12
OpenEye OEToolkits 2.0.6CCC(=O)Nc1nc2ccccc2c(n1)OCC
FormulaC13 H15 N3 O2
Name~{N}-(4-ethoxyquinazolin-2-yl)propanamide
ChEMBL
DrugBank
ZINC
PDB chain5mi6 Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5mi6 Increase of enzyme activity through specific covalent modification with fragments.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y137 D344 R347 C550
Binding residue
(residue number reindexed from 1)		Y134 D341 R344 C547
Annotation score1
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:5mi6, PDBe:5mi6, PDBj:5mi6
PDBsum5mi6
PubMed29163914
UniProtQ89ZI2|OGA_BACTN O-GlcNAcase BT_4395 (Gene Name=BT_4395)

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