Structure of PDB 6yv4 Chain A Binding Site BS01

Receptor Information
>6yv4 Chain A (length=359) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENC
DSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSD
VWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGT
GVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCA
PTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQ
WLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPAC
LSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHTPLKGCPVHLVDSCPWP
HCNPSCPTG
Ligand information
Ligand IDPQK
InChIInChI=1S/C10H13NO2/c1-6-5-9(10(12)13)7(2)11(6)8-3-4-8/h5,8H,3-4H2,1-2H3,(H,12,13)
InChIKeyVOOZJPFNBFNPEK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c(n1C2CC2)C)C(=O)O
CACTVS 3.385Cc1cc(C(O)=O)c(C)n1C2CC2
FormulaC10 H13 N O2
Name1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylic acid
ChEMBLCHEMBL1577069
DrugBank
ZINCZINC000000159030
PDB chain6yv4 Chain A Residue 501 [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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PDB6yv4 Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W128 Y129 A233 F268
Binding residue
(residue number reindexed from 1)		W42 Y43 A147 F182
Annotation score1
Binding affinityMOAD: ic50=6.3uM
BindingDB: IC50=6300nM
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:6yv4, PDBe:6yv4, PDBj:6yv4
PDBsum6yv4
PubMed32787107
UniProtQ6P988|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)

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