Structure of PDB 6com Chain A Binding Site BS03

Receptor Information
>6com Chain A (length=526) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTPQELEAYGISDVHDIVYNPSYDLLYQEELDPSLTGYERGVLTNLGAVA
VDTGIFTGRSPKDKYIVRDDTTRDTFWWADKGKGKNDNKPLSPETWQHLK
GLVTRQLSGKRLFVVDAFCGANPDTRLSVRFITEVAWQAHFVKNMFIRPS
DEELAGFKPDFIVMNGAKCTNPQWKEQGLNSENFVAFNLTERMQLIGGTW
YGGEMKKGMFSMMNYLLPLKGIASMHCSANVGEKGDVAVFFGLSGTGKTT
LSTDPKRRLIGDNEHGWDDDGVFNFEGGCYAKTIKLSKEAEPEIYNAIRR
DALLENVTVREDGTIDFDDGSKTENTRVSYPIYHIDNIVKPVSKAGHATK
VIFLTADAFGVLPPVSRLTADQTQYHFLSGFTAKLEPTPTFSACFGAAFL
SLHPTQYAEVLVKRMQAAGAQAYLVNTGWNGTGKRISIKDTRAIIDAILN
GSLDNAETFTLPMFNLAIPTELPGVDTKILDPRNTYASPEQWQEKAETLA
KLFIDNFDKYTDTPAGAALVAAGPKL
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 chain6com Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6com Kinetic and structural analysis of Escherichia coli phosphoenolpyruvate carboxykinase mutants.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H232 S250
Binding residue
(residue number reindexed from 1)		H226 S244
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R65 K213 H232 S250 K254 T255 N269 R333
Catalytic site (residue number reindexed from 1) R59 K207 H226 S244 K248 T249 N263 R327
Enzyme Commision number 4.1.1.49: phosphoenolpyruvate carboxykinase (ATP).
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004611 phosphoenolpyruvate carboxykinase activity
GO:0004612 phosphoenolpyruvate carboxykinase (ATP) activity
GO:0005509 calcium ion binding
GO:0005524 ATP binding
GO:0016831 carboxy-lyase activity
GO:0017076 purine nucleotide binding
GO:0046872 metal ion binding
Biological Process
GO:0006094 gluconeogenesis
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6com, PDBe:6com, PDBj:6com
PDBsum6com
PubMed31911238
UniProtP22259|PCKA_ECOLI Phosphoenolpyruvate carboxykinase (ATP) (Gene Name=pckA)

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