Structure of PDB 7ou8 Chain BBB Binding Site BS02

Receptor Information
>7ou8 Chain BBB (length=708) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [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
GVKTATRVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMISNVEQI
KNLPLQVKANRVLISPANEVVKWAAGNSVEIELDAIYPGENIQINFGKDA
TWGRLEISTDGKEWKTVDLKQKESRLSAGLQKAPVKFVRFTNVSDEEQLR
QFVLTIEK
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain7ou8 Chain BBB Residue 803 [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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PDB7ou8 Bicyclic Picomolar OGA Inhibitors Enable Chemoproteomic Mapping of Its Endogenous Post-translational Modifications
Resolution1.5 Å
Binding residue
(original residue number in PDB)		E32 E61 D64
Binding residue
(residue number reindexed from 1)		E30 E59 D62
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.169: protein O-GlcNAcase.
External links
PDB RCSB:7ou8, PDBe:7ou8, PDBj:7ou8
PDBsum7ou8
PubMed
UniProtQ89ZI2|OGA_BACTN O-GlcNAcase BT_4395 (Gene Name=BT_4395)

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