Structure of PDB 6tr7 Chain A Binding Site BS02

Receptor Information
>6tr7 Chain A (length=350) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCD
SRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDV
WSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTG
VLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDTITAPTEAI
RRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDE
AQLTVDNVHLPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIR
SHWTDVQVKGTSLPRALHCWDRSLHTPLKGCPVHLVDSCPWPHCNPSCPT
Ligand information
Ligand IDHWH
InChIInChI=1S/C12H13FN2O/c1-8(16)14-5-4-9-7-15-12-3-2-10(13)6-11(9)12/h2-3,6-7,15H,4-5H2,1H3,(H,14,16)
InChIKeyUDLASALUJLTGJV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)NCCc1c[nH]c2c1cc(cc2)F
CACTVS 3.385CC(=O)NCCc1c[nH]c2ccc(F)cc12
FormulaC12 H13 F N2 O
Name~{N}-[2-(5-fluoranyl-1~{H}-indol-3-yl)ethyl]ethanamide
ChEMBLCHEMBL284521
DrugBank
ZINCZINC000000077351
PDB chain6tr7 Chain A Residue 521 [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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PDB6tr7 Structural characterization of melatonin as an inhibitor of the Wnt deacylase Notum.
Resolution1.47 Å
Binding residue
(original residue number in PDB)		D270 N271 P287
Binding residue
(residue number reindexed from 1)		D183 N184 P196
Annotation score1
Binding affinityMOAD: ic50=37uM
BindingDB: IC50=37200nM
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:6tr7, PDBe:6tr7, PDBj:6tr7
PDBsum6tr7
PubMed31876313
UniProtQ6P988|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)

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