Structure of PDB 7pkv Chain A Binding Site BS01

Receptor Information
>7pkv 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]
EDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENC
DSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSD
VWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGT
GVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHPTEAIRRGIR
YWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTV
DNVHPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDV
QVKGTSLPRALHCWDRSLHTPLKGCPVHLVDSCPWPHCNPSCPTG
Ligand information
Ligand ID63Z
InChIInChI=1S/C10H7ClF3N3O/c11-9-2-1-7(3-8(9)10(12,13)14)17-4-6(5-18)15-16-17/h1-4,18H,5H2
InChIKeyMTSIIXPDVHCKBB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1n2cc(nn2)CO)C(F)(F)F)Cl
CACTVS 3.385OCc1cn(nn1)c2ccc(Cl)c(c2)C(F)(F)F
FormulaC10 H7 Cl F3 N3 O
Name[1-[4-chloranyl-3-(trifluoromethyl)phenyl]-1,2,3-triazol-4-yl]methanol;
(1-(4-Chloro-3-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-4-yl)methanol
ChEMBLCHEMBL5184800
DrugBank
ZINCZINC000052221164
PDB chain7pkv Chain A Residue 507 [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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PDB7pkv Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		W128 Y129 A233 T236 F268 F320 H389
Binding residue
(residue number reindexed from 1)		W42 Y43 A147 T150 F182 F224 H289
Annotation score1
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:7pkv, PDBe:7pkv, PDBj:7pkv
PDBsum7pkv
PubMed35536179
UniProtQ6P988|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)

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