Structure of PDB 5mi7 Chain A Binding Site BS02

Receptor Information
>5mi7 Chain A (length=671) 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
VKTATRVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMIKNLPLQV
KANRVLISPEIELDAIYPGENIQINFEISTDGKEWKTVDLKQKESRLSAG
LQKAPVKFVRFTNQFVLTIEK
Ligand information
Ligand ID7NT
InChIInChI=1S/C13H16N4O2S/c1-2-10(18)14-13-15-11(17-4-6-19-7-5-17)9-3-8-20-12(9)16-13/h3,8H,2,4-7H2,1H3,(H,14,15,16,18)
InChIKeySJILNVMIBFUZCH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)Nc1nc(c2ccsc2n1)N3CCOCC3
CACTVS 3.385CCC(=O)Nc1nc2sccc2c(n1)N3CCOCC3
FormulaC13 H16 N4 O2 S
Name~{N}-(4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl)propanamide
ChEMBL
DrugBank
ZINC
PDB chain5mi7 Chain A Residue 802 [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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PDB5mi7 Increase of enzyme activity through specific covalent modification with fragments.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y137 D344 R347 P549 C550
Binding residue
(residue number reindexed from 1)		Y134 D341 R344 P546 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:5mi7, PDBe:5mi7, PDBj:5mi7
PDBsum5mi7
PubMed29163914
UniProtQ89ZI2|OGA_BACTN O-GlcNAcase BT_4395 (Gene Name=BT_4395)

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