Structure of PDB 8bt5 Chain A Binding Site BS01

Receptor Information
>8bt5 Chain A (length=360) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCD
SRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDV
WSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTG
VLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAP
TEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQW
LFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACL
SHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDTPLKGCPVHLVDSCPWP
HCNPSCPTGT
Ligand information
Ligand IDREH
InChIInChI=1S/C13H14FNO/c1-9(16)15-8-13(6-3-7-13)12-10(14)4-2-5-11(12)15/h2,4-5H,3,6-8H2,1H3
InChIKeyWXJBYBVEXXHQQN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(=O)N1CC2(CCC2)c3c1cccc3F
CACTVS 3.385CC(=O)N1CC2(CCC2)c3c(F)cccc13
FormulaC13 H14 F N O
Name1-(4-fluoranylspiro[2~{H}-indole-3,1'-cyclobutane]-1-yl)ethanone
ChEMBL
DrugBank
ZINC
PDB chain8bt5 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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PDB8bt5 Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		W128 Y129 V187 A233 F268 P287 I291 F319 A342 V346
Binding residue
(residue number reindexed from 1)		W41 Y42 V100 A146 F181 P200 I204 F232 A255 V259
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:8bt5, PDBe:8bt5, PDBj:8bt5
PDBsum8bt5
PubMed36934521
UniProtQ6P988|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)

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