Structure of PDB 7b3h Chain A Binding Site BS01

Receptor Information
>7b3h Chain A (length=343) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCD
SRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDV
WSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTG
VLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHPTEAIRRGIRY
WNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVD
NVHPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQ
VKGTSLPRALHCWDRSLHTPLKGCPVHLVDSCPWPHCNPSCPT
Ligand information
Ligand IDSSW
InChIInChI=1S/C12H7F3N4O2S/c13-12(14,15)21-7-2-1-3-8(6-7)22-10-5-4-9-16-17-11(20)19(9)18-10/h1-6H,(H,17,20)
InChIKeySFULZVNQBHXFMN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)Oc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)SC2=NN3C(=NNC3=O)C=C2)OC(F)(F)F
FormulaC12 H7 F3 N4 O2 S
Name6-((3-(trifluoromethoxy)phenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one;
6-[3-(trifluoromethyloxy)phenyl]sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one;
6-[3-(trifluoromethyloxy)phenyl]sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
ChEMBLCHEMBL5078659
DrugBank
ZINC
PDB chain7b3h 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

[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]
PDB7b3h Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity.
Resolution1.28 Å
Binding residue
(original residue number in PDB)		G127 W128 Y129 S232 A233 F268 I291 F320 A342
Binding residue
(residue number reindexed from 1)		G40 W41 Y42 S145 A146 F181 I194 F223 A245
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:7b3h, PDBe:7b3h, PDBj:7b3h
PDBsum7b3h
PubMed34939789
UniProtQ6P988|NOTUM_HUMAN Palmitoleoyl-protein carboxylesterase NOTUM (Gene Name=NOTUM)

[Back to BioLiP]