Structure of PDB 6tr6 Chain A Binding Site BS01

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 512 [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)		D270 N271 K272 P287
Binding residue
(residue number reindexed from 1)		D183 N184 K185 P191
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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