Structure of PDB 6tr5 Chain A Binding Site BS01

Receptor Information
>6tr5 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
VLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTAPTEAIRRGI
RYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLT
VDNVHLPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWT
DVQVKGTSLPRALHCWDRSLHPLKGCPVHLVDSCPWPHCNPSCPT
Ligand information
Ligand IDML1
InChIInChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
InChIKeyDRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)NCCc1c[nH]c2c1cc(cc2)OC
CACTVS 3.370COc1ccc2[nH]cc(CCNC(C)=O)c2c1
ACDLabs 10.04O=C(NCCc2c1cc(OC)ccc1nc2)C
FormulaC13 H16 N2 O2
NameN-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;
Melatonin
ChEMBLCHEMBL45
DrugBankDB01065
ZINCZINC000000057060
PDB chain6tr5 Chain A Residue 501 [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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PDB6tr5 Structural characterization of melatonin as an inhibitor of the Wnt deacylase Notum.
Resolution1.509 Å
Binding residue
(original residue number in PDB)		D270 N271 K272
Binding residue
(residue number reindexed from 1)		D183 N184 K185
Annotation score1
Binding affinityMOAD: ic50=75uM
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:6tr5, PDBe:6tr5, PDBj:6tr5
PDBsum6tr5
PubMed31876313
UniProtQ6P988|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)

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