Structure of PDB 7bnd Chain A Binding Site BS01

Receptor Information
>7bnd Chain A (length=356) 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
LFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACL
SHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHPLKGCPVHLVDSCPWPHC
NPSCPT
Ligand information
Ligand IDU5E
InChIInChI=1S/C14H13NOS/c1-15-14(16)12-8-10-7-6-9-4-2-3-5-11(9)13(10)17-12/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyADOUOUVBTDMDIV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)c1cc2c(s1)-c3ccccc3CC2
CACTVS 3.385CNC(=O)c1sc2c(CCc3ccccc23)c1
FormulaC14 H13 N O S
NameN-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide;
~{N}-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide;
N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide;
N-Methyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxamide;
N-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide;
N-methyl-4H,5H-naphtho[1,2-b]thiophene-2-carboxamide
ChEMBLCHEMBL1560359
DrugBank
ZINCZINC000001405579
PDB chain7bnd 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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PDB7bnd Notum inhibitors
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G127 W128 S232 A233 F268 I291 H389
Binding residue
(residue number reindexed from 1)		G40 W41 S145 A146 F181 I204 H302
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:7bnd, PDBe:7bnd, PDBj:7bnd
PDBsum7bnd
PubMed
UniProtQ6P988|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)

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