Structure of PDB 6hle Chain A Binding Site BS02

Receptor Information
>6hle Chain A (length=473) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYQEPTDPKFPQQWYLSGVTQRDLNVKAAWAQGYTGHGIVVSILDDGIEK
NHPDLAGNYDPGASFDVNDQDPDPQPRYTQMNDNRHGTRCAGEVAAVANN
GVCGVGVAYNARIGGVRMLDGEVTDAVEARSLGLNPNHIHIYSASWGPED
DGKTVDGPARLAEEAFFRGVSQGRGGLGSIFVWASGNGGREHDSCNCDGY
TNSIYTLSISSATQFGNVPWYSEACSSTLATTYSSGNQNEKQIVTTDLRQ
KCTESHTGTSASAPLAAGIIALTLEANKNLTWRDMQHLVVQTSKPAHLNA
NDWATNGVGRKVSHSYGYGLLDAGAMVALAQNWTTVAPQRKCIIDILTEP
KDIGKRLEVRKTVTACLGEPNHITRLEHAQARLTLSYNRRGDLAIHLVSP
MGTRSTLLAARPHDYSADGFNDWAFMTTHSWDEDPSGEWVLEIENTSEAN
NYGTLTKFTLVLYGTASGSLVPR
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain6hle Chain A Residue 601 [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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PDB6hle Design, Synthesis, and Characterization of Macrocyclic Inhibitors of the Proprotein Convertase Furin.
Resolution1.994 Å
Binding residue
(original residue number in PDB)		D174 D179 D181 S253 W254 G255 P256 D258 A292 D306 T367
Binding residue
(residue number reindexed from 1)		D66 D71 D73 S145 W146 G147 P148 D150 A184 D198 T259
Annotation score4
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:6hle, PDBe:6hle, PDBj:6hle
PDBsum6hle
PubMed30680958
UniProtP09958|FURIN_HUMAN Furin (Gene Name=FURIN)

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