Structure of PDB 7b9i Chain A Binding Site BS02

Receptor Information

>7b9i Chain A (length=352) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCD
SRYDTMRRLMSSRDWRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVW
SGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGV
LLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPT
EAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWL
FDEAQLTVDNVHLTVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEI
IIRSHWTDVQVKGTSLPRALHCWDRSLHPLKGCPVHLVDSCPWPHCNPSC
PT

Ligand information

Ligand ID

T3T

InChI

InChI=1S/C14H14N2O2/c1-2-6-16-12(3-1)9-15-8-11-4-5-13-14(7-11)18-10-17-13/h1-7,15H,8-10H2

InChIKey

KZQVJMBMNZMAGV-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccnc(c1)CNCc2ccc3c(c2)OCO3
CACTVS 3.385	C1Oc2ccc(CNCc3ccccn3)cc2O1

Formula

C14 H14 N2 O2

Name

1-(1,3-benzodioxol-5-yl)-~{N}-(pyridin-2-ylmethyl)methanamine

PDB chain

7b9i Chain A Residue 510 [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	7b9i Structural Analysis and Development of Notum Fragment Screening Hits.
Resolution	1.34 Å
Binding residue (original residue number in PDB)	D103 Y140 R150 K194 E199 Y200
Binding residue (residue number reindexed from 1)	D16 Y53 R63 K106 E111 Y112
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:7b9i, PDBe:7b9i, PDBj:7b9i
PDBsum	7b9i
PubMed	35731924
UniProt	Q6P988\|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)

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