Structure of PDB 7bdf Chain A Binding Site BS01

Receptor Information
>7bdf Chain A (length=342) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCD
SRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDV
WSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTG
VLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRPTEAIRRGIRYW
NGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDN
VHLPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQ
VKGTSLPRALHCWDRSLHPLKGCPVHLVDSCPWPHCNPSCPT
Ligand information
Ligand IDTEH
InChIInChI=1S/C12H14N2O3/c15-11-8-14(7-6-13-11)12(16)9-17-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,15)
InChIKeyVQOCCTAPSDVOOO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)OCC(=O)N2CCNC(=O)C2
CACTVS 3.385O=C1CN(CCN1)C(=O)COc2ccccc2
FormulaC12 H14 N2 O3
Name4-(2-phenoxyethanoyl)piperazin-2-one
ChEMBLCHEMBL1468944
DrugBank
ZINCZINC000000359136
PDB chain7bdf Chain A Residue 506 [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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PDB7bdf Structural Analysis and Development of Notum Fragment Screening Hits.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		G127 W128 Y129 S232 A233 T236 F268
Binding residue
(residue number reindexed from 1)		G40 W41 Y42 S145 A146 T149 F181
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:7bdf, PDBe:7bdf, PDBj:7bdf
PDBsum7bdf
PubMed35731924
UniProtQ6P988|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)

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