Structure of PDB 6at3 Chain B Binding Site BS01

Receptor Information
>6at3 Chain B (length=534) 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
FGGEMKKGMFSMMNYLLPLKGIASMHCSANVGEKGDVAVFFGLSGTGKTT
LSTDPKRRLIGDDEHGWDDDGVFNFEGGCYAKTIKLSKEAEPEIYNAIRR
DALLENVTVREDGTIDFDDGSKTENTRVSYPIYHIDNIVKPVSKAGHATK
VIFLTADAFGVLPPVSRLTADQTQYHFLSGFTAKLAGTERGITEPTPTFS
ACFGAAFLSLHPTQYAEVLVKRMQAAGAQAYLVNTGWNGTGKRISIKDTR
AIIDAILNGSLDNAETFTLPMFNLAIPTELPGVDTKILDPRNTYASPEQW
QEKAETLAKLFIDNFDKYTDTPAGAALVAAGPKL
Ligand information
Ligand IDTHJ
InChIInChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
InChIKeyDHCDFWKWKRSZHF-UHFFFAOYSA-L
SMILES
SoftwareSMILES
CACTVS 3.341[O-][S]([S-])(=O)=O
OpenEye OEToolkits 1.5.0[O-]S(=O)(=O)[S-]
ACDLabs 10.04[O-]S([S-])(=O)=O
FormulaO3 S2
NameTHIOSULFATE
ChEMBL
DrugBank
ZINC
PDB chain6at3 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6at3 Structural Control of Nonnative Ligand Binding in Engineered Mutants of Phosphoenolpyruvate Carboxykinase.
Resolution1.455 Å
Binding residue
(original residue number in PDB)		R74 R79
Binding residue
(residue number reindexed from 1)		R68 R73
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R65 K213 H232 S250 K254 T255 D269 R333
Catalytic site (residue number reindexed from 1) R59 K207 H226 S244 K248 T249 D263 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:6at3, PDBe:6at3, PDBj:6at3
PDBsum6at3
PubMed30376300
UniProtP22259|PCKA_ECOLI Phosphoenolpyruvate carboxykinase (ATP) (Gene Name=pckA)

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