Structure of PDB 8bt8 Chain A Binding Site BS01

Receptor Information
>8bt8 Chain A (length=357) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNREN
CDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSS
DVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGG
TGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITC
APTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVV
QWLFDEAQLTVDNVHLPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLS
HEIIIRSHWTDVQVKGTSLPRALHCWDRSLHTPLKGCPVHLVDSCPWPHC
NPSCPTG
Ligand information
Ligand IDRRI
InChIInChI=1S/C10H11NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-5H,6-7H2,1H3
InChIKeyRNTCWULFNYNFGI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)N1CCc2ccccc12
OpenEye OEToolkits 3.1.0.0CC(=O)N1CCc2c1cccc2
FormulaC10 H11 N O
Name1-indol-1-ylethanone
ChEMBLCHEMBL3274978
DrugBank
ZINCZINC000000149578
PDB chain8bt8 Chain A Residue 510 [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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PDB8bt8 Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Resolution1.28 Å
Binding residue
(original residue number in PDB)		W128 F268 I291
Binding residue
(residue number reindexed from 1)		W43 F183 I206
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.98: [Wnt protein] O-palmitoleoyl-L-serine hydrolase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:8bt8, PDBe:8bt8, PDBj:8bt8
PDBsum8bt8
PubMed36934521
UniProtQ6P988|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)

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