Structure of PDB 6com Chain A Binding Site BS01

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 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 chain6com Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6com Kinetic and structural analysis of Escherichia coli phosphoenolpyruvate carboxykinase mutants.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S250 G251 G253 K254 T255 T256 K288 R333 R449 S451 I452 T455
Binding residue
(residue number reindexed from 1)		S244 G245 G247 K248 T249 T250 K282 R327 R435 S437 I438 T441
Annotation score5
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

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

[Back to BioLiP]