Structure of PDB 6tr6 Chain A Binding Site BS02

Receptor Information
>6tr6 Chain A (length=345) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCD
SRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDV
WSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTG
VLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHAPTEAIRRGIR
YWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTV
DNVHVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQ
VKGTSLPRALHCWDRSLHDSTPLKGCPVHLVDSCPWPHCNPSCPT
Ligand information
Ligand IDASE
InChIInChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
InChIKeyMVAWJSIDNICKHF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NCCc2c1cc(O)ccc1nc2)C
CACTVS 3.341CC(=O)NCCc1c[nH]c2ccc(O)cc12
OpenEye OEToolkits 1.5.0CC(=O)NCCc1c[nH]c2c1cc(cc2)O
FormulaC12 H14 N2 O2
NameN-ACETYL SEROTONIN
ChEMBLCHEMBL33103
DrugBankDB04275
ZINCZINC000000066104
PDB chain6tr6 Chain A Residue 513 [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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PDB6tr6 Structural characterization of melatonin as an inhibitor of the Wnt deacylase Notum.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		W128 A233 T236 F268 P287 F319 F320 V346
Binding residue
(residue number reindexed from 1)		W41 A146 T149 F181 P191 F223 F224 V250
Annotation score1
Binding affinityMOAD: ic50=94uM
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:6tr6, PDBe:6tr6, PDBj:6tr6
PDBsum6tr6
PubMed31876313
UniProtQ6P988|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)

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