Structure of PDB 7khs Chain C Binding Site BS02

Receptor Information
>7khs Chain C (length=427) Species: 314256 (Oceanicola granulosus HTCC2516) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLTGVIEGFYGRDWRRDERATVMDWIAAAGMNTYIYGPKDDVHVRARWRV
PYDAAGLARLTELRDAAAARGMVFYVSLAPCLDVTDRAALLARVDQLARA
GLRNLVLLFDDFAEAQADLSNMVLRHLRGAGHVVFCPTEYCGRMAGGDPR
GSAYLQRLGSTLDPAIDIFWTGPEIVSEEIVAAHLAAVGEVLRRRPVIWD
NFHANDYDIRRVFAGPLGGRSRDILPLVAGWITNPNNEAEANFPAIHTTG
AYLADPDYAPERAIAAAVAAWQPRFRLAFGDGAVPSDLVALLCDLFWQPF
ALGPETTRILSALRAALTVPRPDPSDPAWRAALEDLRDLKRRINKLFTLM
TEIENRDLFHTFHNYLWEAQEEVGHLVAYCDWLDEAPPPGAVFPATDRIH
NFYRRGFGVAVQDILQRDRQGRYHHGV
Ligand information
Ligand IDWG4
InChIInChI=1S/C20H25N7OS/c1-14-9-17(24-18-21-5-8-27(14)18)26-7-4-20(13-26)3-6-25(12-20)11-16-10-22-19(29-16)23-15(2)28/h5,8-10H,3-4,6-7,11-13H2,1-2H3,(H,22,23,28)/t20-/m0/s1
InChIKeyRJDUUKXZMXIWIE-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc2n1ccn2)N3CC[C@@]4(C3)CCN(C4)Cc5cnc(s5)NC(=O)C
ACDLabs 12.01CC(=O)Nc1sc(cn1)CN5CCC2(CN(CC2)c4cc(C)n3ccnc3n4)C5
CACTVS 3.385CC(=O)Nc1sc(CN2CC[C@]3(CCN(C3)c4cc(C)n5ccnc5n4)C2)cn1
CACTVS 3.385CC(=O)Nc1sc(CN2CC[C]3(CCN(C3)c4cc(C)n5ccnc5n4)C2)cn1
OpenEye OEToolkits 2.0.7Cc1cc(nc2n1ccn2)N3CCC4(C3)CCN(C4)Cc5cnc(s5)NC(=O)C
FormulaC20 H25 N7 O S
NameN-(5-{[(5S)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide
ChEMBL
DrugBank
ZINC
PDB chain7khs Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7khs Diazaspirononane Nonsaccharide Inhibitors of O-GlcNAcase (OGA) for the Treatment of Neurodegenerative Disorders.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		F367 H383 W387
Binding residue
(residue number reindexed from 1)		F347 H363 W367
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: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:7khs, PDBe:7khs, PDBj:7khs
PDBsum7khs
PubMed33197187
UniProtQ2CEE3|OGA_OCEGH Protein O-GlcNAcase (Gene Name=OG2516_04129)

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