Structure of PDB 3hjr Chain A Binding Site BS02

Receptor Information
>3hjr Chain A (length=593) Species: 646 (Aeromonas sobria) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GCAPLTGKESGMDIGRSSTERCLPGANPLQDQQWYLLNSGQDGFSARGGI
AGNDLNLWWAHRTGVLGQGVNVAVVDDGLAIAHPDLADNVRPGSKNVVTG
SDDPTPTDPDTAHGTSVSGIIAAVDNAIGTKGIAPRAQLQGFNLLDDNSQ
QLQKDWLYALGDSNASRDNRVFNQSYGMSVVDPRSANSLDQSQLDRLFEQ
QTLKAQGAAYIKAAGNGFNKIAAGGYVLNRTGNGPKLPFENSNLDPSNSN
FWNLVVSALNADGVRSSYSSVGSNIFLSATGGEYGTDTPAMVTTDLPGCD
MGYNRTDDPSTNRLHGNSQLDASCDYNGVMNGTSSATPSTSGAMALLMSA
YPDLSVRDLRDLLARSATRVDAKHQPVMVSYTSSTGKVRDVKGLEGWERN
AAGMWFSPTYGFGLIDVNKALELAANHQPLPPLVQLPWQKINVTGSAAAI
ADVGNSPTSSTTRIATPLTVEAVQVMVSLDHQRLPDLLIELVSPAGTRSI
LLSPFNSLVGQSLDQQQLGFVRTKGLRDMRMLSNKFYGESAQGTWRLEVT
DVANGTRQVSLLNRETRERTTLTERNNRQPGKLISWSLRVLGH
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 chain3hjr Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hjr Structural basis for the kexin-like serine protease from Aeromonas sobria as a sepsis-causing factor
Resolution1.65 Å
Binding residue
(original residue number in PDB)		D454 D488 D553 A555 N578 N579
Binding residue
(residue number reindexed from 1)		D452 D486 D551 A553 N576 N577
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D78 H115 N218 S336
Catalytic site (residue number reindexed from 1) D76 H113 N216 S334
Enzyme Commision number 3.4.21.121: Lys-Lys/Arg-Xaa endopeptidase.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005576 extracellular region
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3hjr, PDBe:3hjr, PDBj:3hjr
PDBsum3hjr
PubMed19654332
UniProtQ9L5A4|ASP_AERSO Aeromonas extracellular serine protease (Gene Name=asp)

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