Structure of PDB 7bn8 Chain A Binding Site BS01

Receptor Information
>7bn8 Chain A (length=348) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCD
SRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDV
WSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTG
VLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCCAPTEAIR
RGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEA
QLTVDNVHQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRS
HWTDVQVKGTSLPRALHCWDRSLHPLKGCPVHLVDSCPWPHCNPSCPT
Ligand information
Ligand IDU4T
InChIInChI=1S/C13H10O2S/c14-13(15)11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-11/h1-4,7H,5-6H2,(H,14,15)
InChIKeyIGBRCZHGFVMFCR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc-2c(c1)CCc3c2sc(c3)C(=O)O
CACTVS 3.385OC(=O)c1sc2c(CCc3ccccc23)c1
FormulaC13 H10 O2 S
Name4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid;
4,5-Dihydronaphtho[1,2-b]thiophene-2-carboxylic acid;
4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
ChEMBLCHEMBL1421818
DrugBank
ZINCZINC000000069806
PDB chain7bn8 Chain A Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7bn8 Notum Inhibitor
Resolution1.78 Å
Binding residue
(original residue number in PDB)		G127 W128 S232 A233 F268 F319
Binding residue
(residue number reindexed from 1)		G40 W41 S145 A146 F181 F227
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:7bn8, PDBe:7bn8, PDBj:7bn8
PDBsum7bn8
PubMed
UniProtQ6P988|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)

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