Structure of PDB 7b87 Chain A Binding Site BS01

Receptor Information
>7b87 Chain A (length=344) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCD
SRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDV
WSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTG
VLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHPTEAIRRGIRY
WNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVD
NVHLPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDV
QVKGTSLPRALHCWDRSLHTPLKGCPVHLVDSCPWPHCNPSCPT
Ligand information
Ligand IDJFV
InChIInChI=1S/C14H13NO3/c1-17-14(16)12-4-2-3-5-13(12)18-11-8-6-10(15)7-9-11/h2-9H,15H2,1H3
InChIKeyFXHKMQZPYDWTCS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)c1ccccc1Oc2ccc(N)cc2
ACDLabs 12.01c2(Oc1ccc(cc1)N)c(C(OC)=O)cccc2
OpenEye OEToolkits 2.0.6COC(=O)c1ccccc1Oc2ccc(cc2)N
FormulaC14 H13 N O3
Namemethyl 2-(4-aminophenoxy)benzoate
ChEMBL
DrugBank
ZINCZINC000000168899
PDB chain7b87 Chain A Residue 513 [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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PDB7b87 Structural Analysis and Development of Notum Fragment Screening Hits.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		Y129 F268 L269 F319 F320 V346
Binding residue
(residue number reindexed from 1)		Y42 F181 L182 F222 F223 V249
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:7b87, PDBe:7b87, PDBj:7b87
PDBsum7b87
PubMed35731924
UniProtQ6P988|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)

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