Structure of PDB 6t2k Chain A Binding Site BS01

Receptor Information

>6t2k Chain A (length=343) Species: 9606 (Homo sapiens)

DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCD
SRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDV
WSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTG
VLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHAPTEAIRRGIR
YWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTV
DNVHVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQ
VKGTSLPRALHCWDRSLHTPLKGCPVHLVDSCPWPHCNPSCPT

Ligand information

• Ligand ID: M9K
• InChI: InChI=1S/C11H9ClN2O2S2/c12-10-7(5-1-2-5)8-9(18-10)11(14-4-13-8)17-3-6(15)16/h4-5H,1-3H2,(H,15,16)
• InChIKey: LJYRIWUQISYYHA-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: OC(=O)CSc1ncnc2c1sc(Cl)c2C3CC3
  OpenEye OEToolkits 2.0.7: c1nc2c(c(sc2c(n1)SCC(=O)O)Cl)C3CC3
• Formula: C11 H9 Cl N2 O2 S2
• Name: 2-(6-chloranyl-7-cyclopropyl-thieno[3,2-d]pyrimidin-4-yl)sulfanylethanoic acid
• ChEMBL: CHEMBL3774760
• ZINC: ZINC000113835581
• PDB chain: 6t2k Chain A Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6t2k Scaffold-hopping identifies furano[2,3-d]pyrimidine amides as potent Notum inhibitors.
• Resolution: 1.38 Å
• Binding residue (original residue number in PDB): G127 W128 S232 A233 F268 P287 F319 F320 H389
• Binding residue (residue number reindexed from 1): G40 W41 S145 A146 F181 P191 F223 F224 H288
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.1.98: [Wnt protein] O-palmitoleoyl-L-serine hydrolase.

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity

External links

• PDB: RCSB:6t2k, PDBe:6t2k, PDBj:6t2k
• PDBsum: 6t2k
• PubMed: 31862412
• UniProt: Q6P988|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)