Structure of PDB 2xsb Chain A Binding Site BS01

Receptor Information
>2xsb Chain A (length=424) Species: 314256 (Oceanicola granulosus HTCC2516) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLTGVIEGFYGRDWRRDERATVMDWIAAAGMNTYIYGPKDDVHVRARWRV
PYDAAGLARLTELRDAAAARGMVFYVSLAPCLDVTYSDPQDRAALLARVD
QLARAGLRNLVLLFDDIPSVLPEADRFDSFAEAQADLSNMVLRHLRGAGH
VVFCPTEYCGRMAGGDPRGSAYLQRLGSTLDPAIDIFWTGPEIVSEEIVA
AHLAAVGEVLRRRPVIWDNFHANDYDIRRVFAGPLGGRSRDILPLVAGWI
TNPNNEAEANFPAIHTTGAYLADPDYAPERAIAAAVAAWQPRFRLAFGDG
AVPSDLVALLCDLFWQPFALGPETTRILSALRAALTVPRPDPSDPAWRAA
LEDLRDLKRRINKLFTLMTEIENRDLFHTFHNYLWEAQEEVGHLVAYCDW
LDEAPPPGAVFPARGFGVAVQDIL
Ligand information
Ligand IDGDL
InChIInChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-/m1/s1
InChIKeyNELQYZRSPDCGRQ-DBRKOABJSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)OC1=O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1=O)CO)O)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1=O)CO)O)O
ACDLabs 10.04O=C1OC(CO)C(O)C(O)C1NC(=O)C
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O
FormulaC8 H13 N O6
Name2-(acetylamido)-2-deoxy-D-glucono-1,5-lactone;
2-ACETAMIDO-2-DEOXY-D-GLUCONO-1,5-LACTONE
ChEMBL
DrugBankDB02813
ZINCZINC000005438581
PDB chain2xsb Chain A Residue 1436 [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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PDB2xsb Human Oga Binds Substrates in a Conserved Peptide Recognition Groove.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		G8 Y160 I195 W219 N221 D226 N254
Binding residue
(residue number reindexed from 1)		G8 Y158 I193 W217 N219 D224 N252
Annotation score2
Binding affinityMOAD: ic50=11uM
PDBbind-CN: -logKd/Ki=4.96,IC50=11uM
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: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:2xsb, PDBe:2xsb, PDBj:2xsb
PDBsum2xsb
PubMed20863279
UniProtQ2CEE3|OGA_OCEGH Protein O-GlcNAcase (Gene Name=OG2516_04129)

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