Structure of PDB 7b8u Chain A Binding Site BS01

Receptor Information

>7b8u 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
VLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHAPTEAIRRGIR
YWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTV
DNVHVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQ
VKGTSLPRALHCWDRSLHPLKGCPVHLVDSCPWPHCNPSCPT

Ligand information

Ligand ID

RUY

InChI

InChI=1S/C7H12N4O/c8-6-7(10-12-9-6)11-4-2-1-3-5-11/h1-5H2,(H2,8,9)

InChIKey

RVSIGDHRHURXCQ-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	C1CCN(CC1)c2c(non2)N
CACTVS 3.385	Nc1nonc1N2CCCCC2
ACDLabs 12.01	N2(c1nonc1N)CCCCC2

Formula

C7 H12 N4 O

Name

4-(piperidin-1-yl)-1,2,5-oxadiazol-3-amine

PDB chain

7b8u Chain A Residue 508 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7b8u Structural Analysis and Development of Notum Fragment Screening Hits.
Resolution	1.54 Å
Binding residue (original residue number in PDB)	W128 A233 T236 F268 F320
Binding residue (residue number reindexed from 1)	W41 A146 T149 F181 F224
Annotation score	1

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:7b8u, PDBe:7b8u, PDBj:7b8u
PDBsum	7b8u
PubMed	35731924
UniProt	Q6P988\|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)

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