Structure of PDB 8qkg Chain B Binding Site BS04

Receptor Information
>8qkg Chain B (length=336) Species: 5855 (Plasmodium vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYKFNDEYRNLQWGLDLARLDETQDLINANRVSVTKICVIDSGIDYNHPD
LRNNIDVNVKELHGRKGVDDDSNGVVDDVYGANFVSNSGDPMDDNYHGTH
VSGIISAVGNNGIGIVGVDGHSKLVICKALDQHKLGRLGDMFKCIDYCIS
RQAHMISGSFSFDEYSNIFSASVEHLRSLGILFFVSASNCAHDIAKCDLA
VNHRYPPILSKTHNNVIAVANLKRDLDESYSLSVNSFYSNIYCQLAAPGT
NIYSTTPMNNYRKLNGTSMASPHVAAIASIVRSINPNLTYLQIVEILRNA
IVKLPSLTERVSWGGYVDILRAVNLAIDSKAAPYIK
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 chain8qkg Chain B Residue 903 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8qkg Insights from structure-activity relationships and the binding mode of peptidic alpha-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1
Resolution1.538 Å
Binding residue
(original residue number in PDB)		E336 D344 D346 N348 V350 D353
Binding residue
(residue number reindexed from 1)		E61 D69 D71 N73 V75 D78
Annotation score4
Enzymatic activity
Enzyme Commision number 3.4.21.62: subtilisin.
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8qkg, PDBe:8qkg, PDBj:8qkg
PDBsum8qkg
PubMed38503166
UniProtE6Y8B9

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