Structure of PDB 7b8l Chain A Binding Site BS01

Receptor Information
>7b8l Chain A (length=346) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCD
SRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDV
WSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTG
VLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHDTTCAPTEAIR
RGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEA
QLTVDNVHVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHW
TDVQVKGTSLPRALHCWDRSLHPLKGCPVHLVDSCPWPHCNPSCPT
Ligand information
Ligand IDAY4
InChIInChI=1S/C9H6F2N2O/c10-5-3-6(8-1-2-12-13-8)9(14)7(11)4-5/h1-4,14H,(H,12,13)
InChIKeyJUXBDWQXPZSIML-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c[nH]nc1c2cc(cc(c2O)F)F
CACTVS 3.385Oc1c(F)cc(F)cc1c2cc[nH]n2
ACDLabs 12.01n2ccc(c1cc(F)cc(c1O)F)n2
FormulaC9 H6 F2 N2 O
Name2,4-bis(fluoranyl)-6-(1~{H}-pyrazol-3-yl)phenol
ChEMBL
DrugBank
ZINCZINC000000140092
PDB chain7b8l Chain A Residue 511 [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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PDB7b8l Structural Analysis and Development of Notum Fragment Screening Hits.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		W128 F268 P287 I291
Binding residue
(residue number reindexed from 1)		W41 F181 P195 I199
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:7b8l, PDBe:7b8l, PDBj:7b8l
PDBsum7b8l
PubMed35731924
UniProtQ6P988|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)

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