Structure of PDB 7khs Chain A Binding Site BS01

Receptor Information
>7khs Chain A (length=449) Species: 314256 (Oceanicola granulosus HTCC2516) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMLTGVIEGFYGRDWRRDERATVMDWIAAAGMNTYIYGPKDDVHVRARW
RVPYDAAGLARLTELRDAAAARGMVFYVSLAPCLDVTYSDPQDRAALLAR
VDQLARAGLRNLVLLFDDIPSVLPEADRHRFDSFAEAQADLSNMVLRHLR
GAGHVVFCPTEYCGRMAGGDPRGSAYLQRLGSTLDPAIDIFWTGPEIVSE
EIVAAHLAAVGEVLRRRPVIWDNFHANDYDIRRVFAGPLGGRSRDILPLV
AGWITNPNNEAEANFPAIHTTGAYLADPDYAPERAIAAAVAAWQPRFRLA
FGDGAVPSDLVALLCDLFWQPFALGPETTRILSALRAALTVPRPDPSDPA
WRAALEDLRDLKRRINKLFTLMTEIENRDLFHTFHNYLWEAQEEVGHLVA
YCDWLDEAPPPGAVFPATDRIHNFYRRGFGVAVQDILQRDRQGRYHHGV
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 A 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)		G8 Y10 Y160 I195 W219 N221 D226 N254
Binding residue
(residue number reindexed from 1)		G10 Y12 Y162 I197 W221 N223 D228 N256
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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