Structure of PDB 7b8z Chain A Binding Site BS01

Receptor Information
>7b8z 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 IDA6Z
InChIInChI=1S/C12H14ClN3/c13-11-2-1-3-12(10-11)16-8-6-15(5-4-14)7-9-16/h1-3,10H,5-9H2/p+1
InChIKeyBIGOTGAMVFQWPQ-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Cl)N2CC[NH+](CC2)CC#N
CACTVS 3.385Clc1cccc(c1)N2CC[NH+](CC2)CC#N
FormulaC12 H15 Cl N3
Name2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile
ChEMBL
DrugBank
ZINC
PDB chain7b8z 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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PDB7b8z Structural Analysis and Development of Notum Fragment Screening Hits.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		W128 A233 F268 L269 P286 V346
Binding residue
(residue number reindexed from 1)		W41 A146 F181 L182 P189 V248
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:7b8z, PDBe:7b8z, PDBj:7b8z
PDBsum7b8z
PubMed35731924
UniProtQ6P988|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)

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