Structure of PDB 2pxz Chain X Binding Site BS03

Receptor Information
>2pxz Chain X (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]
PQELEAYGISDVHDIVYNPSYDLLYQEELDPSLTGYERGVLTNLGAVAVD
TGIFTGRSPKDKYIVRDDTTRDTFWWADKGKGKNDNKPLSPETWQHLKGL
VTRQLSGKRLFVVDAFCGANPDTRLSVRFITEVAWQAHFVKNMFIRPSDE
ELAGFKPDFIVMNGAKCTNPQWKEQGLNSENFVAFNLTERMQLIGGTWYG
GEMKKGMFSMMNYLLPLKGIASMHCSANVGEKGDVAVFFGLSGTGKTTLS
TDPKRRLIGDDEHGWDDDGVFNFEGGCYAKTIKLSKEAEPEIYNAIRRDA
LLENVTVREDGTIDFDDGSKTENTRVSYPIYHIDNIVKPVSKAGHATKVI
FLTADAFGVLPPVSRLTADQTQYHFLSGFTAKLAGEPTPTFSACFGAAFL
SLHPTQYAEVLVKRMQAAGAQAYLVNTGWNGTGKRISIKDTRAIIDAILN
GSLDNAETFTLPMFNLAIPTELPGVDTKILDPRNTYASPEQWQEKAETLA
KLFIDNFDKYTDTPAGAALVAAGPKL
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain2pxz Chain X Residue 541 [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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PDB2pxz Crystal structure of E. coli phosphoenolpyruvate carboxykinase (PEPCK) complexed with ATP, Mg2+, Mn2+, carbon dioxide and oxaloacetate
Resolution2.23 Å
Binding residue
(original residue number in PDB)		S250 G251 T252 G253 K254 T255 T256 K288 E297 R333 R449 S451 T455
Binding residue
(residue number reindexed from 1)		S242 G243 T244 G245 K246 T247 T248 K280 E289 R325 R435 S437 T441
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R65 K213 H232 S250 K254 T255 D269 R333
Catalytic site (residue number reindexed from 1) R57 K205 H224 S242 K246 T247 D261 R325
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:2pxz, PDBe:2pxz, PDBj:2pxz
PDBsum2pxz
PubMed
UniProtP22259|PCKA_ECOLI Phosphoenolpyruvate carboxykinase (ATP) (Gene Name=pckA)

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