Structure of PDB 7o20 Chain A Binding Site BS03

Receptor Information
>7o20 Chain A (length=466) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YQEPTDPKFPQQWYLSGVTQRDLNVKAAWAQGYTGHGIVVSILDDGIEKN
HPDLAGNYDPGASFDVNDQDPDPQPRYTQMNDNRHGTRCAGEVAAVANNG
VCGVGVAYNARIGGVRMLDGEVTDAVEARSLGLNPNHIHIYSASWGPEDD
GKTVDGPARLAEEAFFRGVSQGRGGLGSIFVWASGNGGREHDSCNCDGYT
NSIYTLSISSATQFGNVPWYSEACSSTLATTYSSGNQNEKQIVTTDLRQK
CTESHTGTSASAPLAAGIIALTLEANKNLTWRDMQHLVVQTSKPAHLNAN
DWATNGVGRKVSHSYGYGLLDAGAMVALAQNWTTVAPQRKCIIDILTEPK
DIGKRLEVRKTVTACLGEPNHITRLEHAQARLTLSYNRRGDLAIHLVSPM
GTRSTLLAARPHDYSADGFNDWAFMTTHSWDEDPSGEWVLEIENTSEANN
YGTLTKFTLVLYGTAS
Ligand information
Ligand IDUYT
InChIInChI=1S/C9H12N4/c1-7(12-13-9(10)11)8-5-3-2-4-6-8/h2-6H,1H3,(H4,10,11,13)/p+1/b12-7+
InChIKeyMRKZNCISKCWGLP-KPKJPENVSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=NNC(=[NH2+])N)c1ccccc1
OpenEye OEToolkits 2.0.7C/C(=N\NC(=[NH2+])N)/c1ccccc1
CACTVS 3.385CC(=NNC(N)=[NH2+])c1ccccc1
CACTVS 3.385C\C(=N/NC(N)=[NH2+])c1ccccc1
FormulaC9 H13 N4
Name[azanyl-[(2E)-2-(1-phenylethylidene)hydrazinyl]methylidene]azanium;
Diaminomethylidene-[(Z)-1-phenylethylideneamino]azanium;
7377553
ChEMBL
DrugBank
ZINC
PDB chain7o20 Chain A Residue 603 [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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PDB7o20 OFF-State-Specific Inhibition of the Proprotein Convertase Furin.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		P266 A267 R268
Binding residue
(residue number reindexed from 1)		P157 A158 R159
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7o20, PDBe:7o20, PDBj:7o20
PDBsum7o20
PubMed34415722
UniProtP09958|FURIN_HUMAN Furin (Gene Name=FURIN)

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