Structure of PDB 6zvl Chain A Binding Site BS01

Receptor Information
>6zvl Chain A (length=348) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNREN
CDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSS
DVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGG
TGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRCAPTEAIRRG
IRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQL
TVDNVHLPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHW
TDVQVKGTSLPRALHCWDRSLHTPLKGCPVHLVDSCPWPHCNPSCPTG
Ligand information
Ligand IDQR2
InChIInChI=1S/C9H4ClF3N2O2/c10-6-2-1-4(3-5(6)9(11,12)13)7-14-15-8(16)17-7/h1-3H,(H,15,16)
InChIKeySBBOPUCCCOEMDA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1C2=NNC(=O)O2)C(F)(F)F)Cl
CACTVS 3.385FC(F)(F)c1cc(ccc1Cl)C2=NNC(=O)O2
FormulaC9 H4 Cl F3 N2 O2
Name5-[4-chloranyl-3-(trifluoromethyl)phenyl]-3~{H}-1,3,4-oxadiazol-2-one
ChEMBLCHEMBL4788846
DrugBank
ZINC
PDB chain6zvl Chain A Residue 509 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6zvl 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.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		G127 W128 S232 A233 F268 I291 F319 F320
Binding residue
(residue number reindexed from 1)		G42 W43 S147 A148 F183 I197 F225 F226
Annotation score1
Binding affinityMOAD: ic50=18nM
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:6zvl, PDBe:6zvl, PDBj:6zvl
PDBsum6zvl
PubMed33124429
UniProtQ6P988|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)

[Back to BioLiP]