Structure of PDB 7o22 Chain A Binding Site BS05

Receptor Information
>7o22 Chain A (length=464) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEPTDPKFPQQWYLSGVTQRDLNVKAAWAQGYTGHGIVVSILDDGIEKNH
PDLAGNYDPGASFDVNDQDPDPQPRYTQMNDNRHGTRCAGEVAAVANNGV
CGVGVAYNARIGGVRMLDGEVTDAVEARSLGLNPNHIHIYSASWGPEDDG
KTVDGPARLAEEAFFRGVSQGRGGLGSIFVWASGNGGREHDSCNCDGYTN
SIYTLSISSATQFGNVPWYSEACSSTLATTYSSGNQNEKQIVTTDLRQKC
TESHTGTSASAPLAAGIIALTLEANKNLTWRDMQHLVVQTSKPAHLNAND
WATNGVGRKVSHSYGYGLLDAGAMVALAQNWTTVAPQRKCIIDILTEPKD
IGKRLEVRKTVTACLGEPNHITRLEHAQARLTLSYNRRGDLAIHLVSPMG
TRSTLLAARPHDYSADGFNDWAFMTTHSWDEDPSGEWVLEIENTSEANNY
GTLTKFTLVLYGTA
Ligand information
Ligand IDUYW
InChIInChI=1S/C15H15ClN4O/c16-13-7-5-11(6-8-13)10-21-14-4-2-1-3-12(14)9-19-20-15(17)18/h1-9H,10H2,(H4,17,18,20)/p+1/b19-9+
InChIKeyQLZIJPLTRJOVDN-DJKKODMXSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)/C=N/NC(=[NH2+])N)OCc2ccc(cc2)Cl
CACTVS 3.385NC(=[NH2+])NN=Cc1ccccc1OCc2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C=NNC(=[NH2+])N)OCc2ccc(cc2)Cl
CACTVS 3.385NC(=[NH2+])N/N=C/c1ccccc1OCc2ccc(Cl)cc2
FormulaC15 H16 Cl N4 O
Name[azanyl-[(2E)-2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]methylidene]azanium
ChEMBL
DrugBank
ZINC
PDB chain7o22 Chain A Residue 612 [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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PDB7o22 OFF-State-Specific Inhibition of the Proprotein Convertase Furin.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H194 S253 W254 G255 D258 G294 N295 W328 Y329 T365 G366 S368
Binding residue
(residue number reindexed from 1)		H84 S143 W144 G145 D148 G184 N185 W218 Y219 T255 G256 S258
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.21.75: furin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0008236 serine-type peptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7o22, PDBe:7o22, PDBj:7o22
PDBsum7o22
PubMed34415722
UniProtP09958|FURIN_HUMAN Furin (Gene Name=FURIN)

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