Structure of PDB 7bdg Chain A Binding Site BS01

Receptor Information
>7bdg Chain A (length=353) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCD
SRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDV
WSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTG
VLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAP
TEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQW
LFDEAQLTVDNVHPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEI
IIRSHWTDVQVKGTSLPRALHCWDRSLHTPLKGCPVHLVDSCPWPHCNPS
CPT
Ligand information
Ligand IDTEK
InChIInChI=1S/C11H13N3O/c1-3-14-10-7-5-4-6-9(10)13-11(14)12-8(2)15/h4-7H,3H2,1-2H3,(H,12,13,15)
InChIKeyCTAOPYAHPUKQBH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCn1c(NC(C)=O)nc2ccccc12
OpenEye OEToolkits 2.0.7CCn1c2ccccc2nc1NC(=O)C
FormulaC11 H13 N3 O
Name~{N}-(1-ethylbenzimidazol-2-yl)ethanamide
ChEMBLCHEMBL1572228
DrugBank
ZINCZINC000000845899
PDB chain7bdg Chain A Residue 508 [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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PDB7bdg Structural Analysis and Development of Notum Fragment Screening Hits.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W128 A233 F268 F319 F320 V346
Binding residue
(residue number reindexed from 1)		W41 A146 F181 F232 F233 V259
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:7bdg, PDBe:7bdg, PDBj:7bdg
PDBsum7bdg
PubMed35731924
UniProtQ6P988|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)

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