Structure of PDB 8qke Chain B Binding Site BS02

Receptor Information
>8qke 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]
YKFNDEYRNLQWGLDLARLDETQDLINANRVSVTKICVIDSGIDYNHPDL
RNNIDVNVKELHGRKGVDDDSNGVVDDVYGANFVSNSGDPMDDNYHGTHV
SGIISAVGNNGIGIVGVDGHSKLVICKALDQHKLGRLGDMFKCIDYCISR
QAHMISGSFSFDEYSNIFSASVEHLRSLGILFFVSASNCAHDDIAKCDLA
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 chain8qke Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8qke Insights from structure-activity relationships and the binding mode of peptidic alpha-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1
Resolution1.504 Å
Binding residue
(original residue number in PDB)		D281 D325 V383 N386 I388 I390
Binding residue
(residue number reindexed from 1)		D5 D49 V107 N110 I112 I114
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:8qke, PDBe:8qke, PDBj:8qke
PDBsum8qke
PubMed38503166
UniProtE6Y8B9

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