Structure of PDB 1k3d Chain A Binding Site BS02

Receptor Information
>1k3d Chain A (length=535) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTPQELEAYGISDVHDIVYNPSYDLLYQEELDPSLTGYERGVLTNLGAV
AVDTGIFTGRSPKDKYIVRDDTTRDTFWWADKGKGKNDNKPLSPETWQHL
KGLVTRQLSGKRLFVVDAFCGANPDTRLSVRFITEVAWQAHFVKNMFIRP
SDEELAGFKPDFIVMNGAKCTNPQWKEQGLNSENFVAFNLTERMQLIGGT
WYGGEMKKGMFSMMNYLLPLKGIASMHCSANVGEKGDVAVFFGLSGTGKT
TLSTDPKRRLIGDDEHGWDDDGVFNFEGGCYAKTIKLSKEAEPEIYNAIR
RDALLENVTVREDGTIDFDDGSKTENTRVSYPIYHIDNIVKPVSKAGHAT
KVIFLTADAFGVLPPVSRLTADQTQYHFLSGFTAKLAGTERGITEPTPTF
SACFGAAFLSLHPTQYAEVLVKRMQAAGAQAYLVNTGWNGTGKRISIKDT
RAIIDAILNGSLDNAETFTLPMFNLAIPTELPGVDTKILDPRNTYASPEQ
WQEKAETLAKLFIDNFDKYTDTPAGAALVAAGPKL
Ligand information
Ligand IDAF3
InChIInChI=1S/Al.3FH/h;3*1H/q+3;;;/p-3
InChIKeyKLZUFWVZNOTSEM-UHFFFAOYSA-K
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		F[Al](F)F
FormulaAl F3
NameALUMINUM FLUORIDE
ChEMBL
DrugBank
ZINC
PDB chain1k3d Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1k3d The phosphoryl-transfer mechanism of Escherichia coli phosphoenolpyruvate carboxykinase from the use of AlF(3).
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H232 S250 D269 R333
Binding residue
(residue number reindexed from 1)		H227 S245 D264 R328
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) R60 K208 H227 S245 K249 T250 D264 R328
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1k3d, PDBe:1k3d, PDBj:1k3d
PDBsum1k3d
PubMed11724534
UniProtP22259|PCKA_ECOLI Phosphoenolpyruvate carboxykinase (ATP) (Gene Name=pckA)

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