Structure of PDB 2py7 Chain X Binding Site BS03

Receptor Information
>2py7 Chain X (length=535) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTPQELEAYGISDVHDIVYNPSYDLLYQEELDPSLTGYERGVLTNLGAV
AVDTGIFTGRSPKDKYIVRDDTTRDTFWWADKGKGKNDNKPLSPETWQHL
KGLVTRQLSGKRLFVVDAFCGANPDTRLSVRFITEVAWQAHFVKNMFIRP
SDEELAGFKPDFIVMNGAKCTNPQWKEQGLNSENFVAFNLTERMQLIGGT
WYGGEMKSGMFSMMNYLLPLKGIASMHCSANVGEKGDVAVFFGLSGTGKT
TLSTDPKRRLIGDDEHGWDDDGVFNFEGGCYAKTIKLSKEAEPEIYNAIR
RDALLENVTVREDGTIDFDDGSKTENTRVSYPIYHIDNIVKPVSKAGHAT
KVIFLTADAFGVLPPVSRLTADQTQYHFLSGFTAKLAGTERGITEPTPTF
SACFGAAFLSLHPTQYAEVLVKRMQAAGAQAYLVNTGWNGTGKRISIKDT
RAIIDAILNGSLDNAETFTLPMFNLAIPTELPGVDTKILDPRNTYASPEQ
WQEKAETLAKLFIDNFDKYTDTPAGAALVAAGPKL
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 chain2py7 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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PDB2py7 Crystal structure of E. coli phosphoenolpyruvate carboxykinase mutant Lys213Ser
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S250 G251 G253 K254 T255 T256 K288 E297 R333 T441 R449 I450 S451 I452 T455
Binding residue
(residue number reindexed from 1)		S245 G246 G248 K249 T250 T251 K283 E292 R328 T436 R444 I445 S446 I447 T450
Annotation score5
Enzymatic activity
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:2py7, PDBe:2py7, PDBj:2py7
PDBsum2py7
PubMed
UniProtP22259|PCKA_ECOLI Phosphoenolpyruvate carboxykinase (ATP) (Gene Name=pckA)

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