Structure of PDB 6zuv Chain A Binding Site BS01

Receptor Information
>6zuv Chain A (length=355) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCD
SRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDV
WSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTG
VLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAP
TEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQW
LFDEAQLTVDNVHLTGPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLS
HEIIIRSHWTDVQVKGTSLPRALHCWDRSLHPLKGCPVHLVDSCPWPHCN
PSCPT
Ligand information
Ligand IDB1J
InChIInChI=1S/C9H8ClN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-5,14H,6H2
InChIKeyCAHIFLPAMJOAGI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1n2cc(nn2)CO)Cl
CACTVS 3.385OCc1cn(nn1)c2ccc(Cl)cc2
FormulaC9 H8 Cl N3 O
Name[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanol
ChEMBLCHEMBL1482091
DrugBank
ZINCZINC000000168973
PDB chain6zuv Chain A Residue 511 [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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PDB6zuv 5-Phenyl-1,3,4-oxadiazol-2(3 H )-ones Are Potent Inhibitors of Notum Carboxylesterase Activity Identified by the Optimization of a Crystallographic Fragment Screening Hit.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		W128 S232 A233 F268 F320 H389
Binding residue
(residue number reindexed from 1)		W41 S145 A146 F181 F233 H301
Annotation score1
Binding affinityMOAD: ic50=11.5uM
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:6zuv, PDBe:6zuv, PDBj:6zuv
PDBsum6zuv
PubMed33124429
UniProtQ6P988|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)

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