Structure of PDB 3pgk Chain A Binding Site BS01
Receptor Information
>3pgk Chain A (length=415) Species:
4932
(Saccharomyces cerevisiae) [
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SLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVL
EHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGP
EVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHE
LSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALEN
PTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEI
GDSIFDKAVGPEIAKLMEKAKAKGVEVVLPVDFIIADAFSASANTKTVTD
KEGIPAGWQGLDNGPESRKLFAATVAKATVILWNGPPGVFEFEKFAAGTK
ALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELL
EGKELPGVAFLSEKK
Ligand information
Ligand ID
ATP
InChI
InChI=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
InChIKey
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0
c1nc(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 3.341
Nc1ncnc2n(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
Formula
C10 H16 N5 O13 P3
Name
ADENOSINE-5'-TRIPHOSPHATE
ChEMBL
CHEMBL14249
DrugBank
DB00171
ZINC
ZINC000004261765
PDB chain
3pgk Chain A Residue 417 [
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Receptor-Ligand Complex Structure
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PDB
3pgk
Sequence and structure of yeast phosphoglycerate kinase.
Resolution
2.5 Å
Binding residue
(original residue number in PDB)
G211 A212 K213 F289 L311 N334 G335 P336 G338 V339 D372
Binding residue
(residue number reindexed from 1)
G211 A212 K213 F289 L311 N334 G335 P336 G338 V339 D372
Annotation score
5
Enzymatic activity
Catalytic site (original residue number in PDB)
R38 K213 G371 G394
Catalytic site (residue number reindexed from 1)
R38 K213 G371 G394
Enzyme Commision number
2.7.2.3
: phosphoglycerate kinase.
Gene Ontology
Molecular Function
GO:0004618
phosphoglycerate kinase activity
Biological Process
GO:0006096
glycolytic process
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:3pgk
,
PDBe:3pgk
,
PDBj:3pgk
PDBsum
3pgk
PubMed
6765200
UniProt
P00560
|PGK_YEAST Phosphoglycerate kinase (Gene Name=PGK1)
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