Structure of PDB 7ou6 Chain BBB Binding Site BS01

Receptor Information
>7ou6 Chain BBB (length=436) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLCGVVEGFYGRPWVMEQRKELFRRLQKWELNTYLYAPKDDYKHRMFWR
EMYSVEEAEQLMTLISAAREYEIEFIYAISPGLDITFSNPKEVSTLKRKL
DQVSQFGCRSFALLFDDIDHNMCAADKEVFSSFAHAQVSITNEIYQYLGE
PETFLFCPTEYCGTFCYPNVSQSPYLRTVGEKLLPGIEVLWTGPKVVSKE
IPVESIEEVSKIIKRAPVIWDNIHANDYDQKRLFLGPYKGRSTELIPRLK
GVLTNPNCEFEANYVAIHTLATWYKSNMVLYSPQMALKLALTEWLQEFGV
PHQFVPGPNEKPLYTAEPVTLEDLQLLADLFYLPYEHGPKGAQMLREFQW
LRANSSVVEKIEEWRSRAAKFEEMCGLVMGMFTRLSNCANRTILYDMYSY
VWDIKSIMSMVKSFVQWLGCEPWFRGGLAGEFQRLL
Ligand information
Ligand ID1XI
InChIInChI=1S/C16H21N3O3S/c1-10(20)18-12-8-19-13(15(22)14(12)21)9-23-16(19)17-7-11-5-3-2-4-6-11/h2-6,12-15,21-22H,7-9H2,1H3,(H,18,20)/b17-16-/t12-,13+,14+,15+/m0/s1
InChIKeyDWUFYAAHHCWFAW-OZFNUUMKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)N[C@H]1CN2[C@H](CSC2=NCc3ccccc3)[C@@H](O)[C@@H]1O
CACTVS 3.385CC(=O)N[CH]1CN2[CH](CSC2=NCc3ccccc3)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CC(=O)NC1CN2C(CSC2=NCc3ccccc3)C(C1O)O
OpenEye OEToolkits 2.0.7CC(=O)N[C@H]1CN\2[C@H](CS/C2=N\Cc3ccccc3)[C@H]([C@@H]1O)O
FormulaC16 H21 N3 O3 S
Name~{N}-[(3~{Z},6~{S},7~{R},8~{R},8~{a}~{S})-7,8-bis(oxidanyl)-3-(phenylmethyl)imino-1,5,6,7,8,8~{a}-hexahydro-[1,3]thiazolo[3,4-a]pyridin-6-yl]ethanamide
ChEMBL
DrugBank
ZINC
PDB chain7ou6 Chain BBB Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ou6 Bicyclic Picomolar OGA Inhibitors Enable Chemoproteomic Mapping of Its Endogenous Post-translational Modifications
Resolution2.41 Å
Binding residue
(original residue number in PDB)		G67 K98 D174 D175 V254 W278 N280 D285
Binding residue
(residue number reindexed from 1)		G9 K40 D116 D117 V196 W220 N222 D227
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.169: protein O-GlcNAcase.
Gene Ontology
Molecular Function
GO:0004415 hyalurononglucosaminidase activity
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:0006044 N-acetylglucosamine metabolic process
GO:0006493 protein O-linked glycosylation
GO:0006516 glycoprotein catabolic process
GO:0006517 protein deglycosylation
GO:0009100 glycoprotein metabolic process
GO:1901135 carbohydrate derivative metabolic process
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ou6, PDBe:7ou6, PDBj:7ou6
PDBsum7ou6
PubMed
UniProtO60502|OGA_HUMAN Protein O-GlcNAcase (Gene Name=OGA)

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