Structure of PDB 5m7s Chain B Binding Site BS01

Receptor Information
>5m7s Chain B (length=444) 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
GVLTNPNCEFEANYVAIHTLATWYKSNMNGVRVLYSPQMALKLALTEWLQ
EFGVPHFVPGPNEKPLYTAEPVTLEDLQLLADLFYLPYEHGPKGAQMLRE
FQWLRANSSVVSSEKIEEWRSRAAKFEEMCGLVMGMFTRLSNCANRTILY
DMYSYVWDIKSIMSMVKSFVQWLGCRPWAFRGGLAGEFQRLLPI
Ligand information
Ligand IDNHT
InChIInChI=1S/C9H16N2O4S/c1-2-10-9-11-5-7(14)6(13)4(3-12)15-8(5)16-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1
InChIKeyPPAIMZHKIXDJRN-FMDGEEDCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCNC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
OpenEye OEToolkits 1.5.0CCNC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
ACDLabs 10.04N1=C(SC2OC(C(O)C(O)C12)CO)NCC
CACTVS 3.341CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
OpenEye OEToolkits 1.5.0CCNC1=NC2C(C(C(OC2S1)CO)O)O
FormulaC9 H16 N2 O4 S
Name(3AR,5R,6S,7R,7AR)-2-(ETHYLAMINO)-5-(HYDROXYMETHYL)-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL
ChEMBLCHEMBL1213603
DrugBank
ZINCZINC000016052637
PDB chain5m7s Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5m7s Structural and functional insight into human O-GlcNAcase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G67 K98 D174 D175 C215 Y219 V254 W278 N280 D285
Binding residue
(residue number reindexed from 1)		G9 K40 D116 D117 C157 Y161 V196 W220 N222 D227
Annotation score1
Binding affinityMOAD: Ki=0.9nM
PDBbind-CN: -logKd/Ki=9.05,Ki=0.9nM
BindingDB: Ki=21nM,EC50=13nM,IC50=0.410000nM
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:5m7s, PDBe:5m7s, PDBj:5m7s
PDBsum5m7s
PubMed28346405
UniProtO60502|OGA_HUMAN Protein O-GlcNAcase (Gene Name=OGA)

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