Structure of PDB 6asi Chain A Binding Site BS01

Receptor Information
>6asi Chain A (length=529) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPQELEAYGISDVHDIVYNPSYDLLYQEELDPSLTGYERGVLTNLGAVAV
DTGIFTGRSPKDKYIVRDDTTRDTFWWADKGKNDNKPLSPETWQHLKGLV
TRQLSGKRLFVVDAFCGANPDTRLSVRFITEVAWQAHFVKNMFIRPSDEE
LAGFKPDFIVMNGAKCTNPQWKEQGLNSENFVAFNLTERMQLIGGTWYGS
EMKKGMFSMMNYLLPLKGIASMHCSANVGEKGDVAVFFGLSGTGKTTLST
DPKRRLIGDDEHGWDDDGVFNFEGGCYAKTIKLSKEAEPEIYNAIRRDAL
LENVTVREDGTIDFDDGSKTENTRVSYPIYHIDNIVKPVSKAGHATKVIF
LTADAFGVLPPVSRLTADQTQYHFLSGFTAKLGITEPTPTFSACFGAAFL
SLHPTQYAEVLVKRMQAAGAQAYLVNTGWNGTGKRISIKDTRAIIDAILN
GSLDNAETFTLPMFNLAIPTELPGVDTKILDPRNTYASPEQWQEKAETLA
KLFIDNFDKYTDTPAGAALVAAGPKLHHH
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 chain6asi 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

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PDB6asi Structural Control of Nonnative Ligand Binding in Engineered Mutants of Phosphoenolpyruvate Carboxykinase.
Resolution1.789 Å
Binding residue
(original residue number in PDB)		S250 G251 G253 K254 T255 T256 K288 R333 R449 I450 S451 I452 T455
Binding residue
(residue number reindexed from 1)		S241 G242 G244 K245 T246 T247 K279 R324 R435 I436 S437 I438 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) R58 K204 H223 S241 K245 T246 D260 R324
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:6asi, PDBe:6asi, PDBj:6asi
PDBsum6asi
PubMed30376300
UniProtP22259|PCKA_ECOLI Phosphoenolpyruvate carboxykinase (ATP) (Gene Name=pckA)

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