Structure of PDB 6tv4 Chain A Binding Site BS01

Receptor Information
>6tv4 Chain A (length=353) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCD
SRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDV
WSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTG
VLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDTICAPTEAI
RRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDE
AQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEI
IIRSHWTDVQVKGTSLPRALHCWDRSLHDPLKGCPVHLVDSCPWPHCNPS
CPT
Ligand information
Ligand IDCFF
InChIInChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKeyRYYVLZVUVIJVGH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cn1cnc2N(C)C(=O)N(C)C(=O)c12
ACDLabs 10.04O=C2N(c1ncn(c1C(=O)N2C)C)C
OpenEye OEToolkits 1.5.0Cn1cnc2c1C(=O)N(C(=O)N2C)C
FormulaC8 H10 N4 O2
NameCAFFEINE;
3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE
ChEMBLCHEMBL113
DrugBankDB00201
ZINCZINC000000001084
PDB chain6tv4 Chain A Residue 616 [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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PDB6tv4 Caffeine inhibits Notum activity by binding at the catalytic pocket.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		W128 V187 F268 P287 F320 A342 V346
Binding residue
(residue number reindexed from 1)		W41 V100 F181 P196 F229 A251 V255
Annotation score1
Binding affinityMOAD: Kd=85uM
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:6tv4, PDBe:6tv4, PDBj:6tv4
PDBsum6tv4
PubMed33033363
UniProtQ6P988|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)

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