Structure of PDB 5sdt Chain G Binding Site BS01

Receptor Information
>5sdt Chain G (length=434) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTS
IIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVE
SFAGSPLSYRPVAIALDTKGPPGLSEQDVRDLRFGVEHGVDIVFASFVRK
ASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDL
GIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSD
VANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEE
LRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPR
AAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESG
KLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS
Ligand information
Ligand IDFBP
InChIInChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1
InChIKeyRNBGYGVWRKECFJ-ARQDHWQXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@H]1[C@H](O)[C@@](O)(CO[P](O)(O)=O)O[C@@H]1CO[P](O)(O)=O
CACTVS 3.341O[CH]1[CH](O)[C](O)(CO[P](O)(O)=O)O[CH]1CO[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
FormulaC6 H14 O12 P2
Name1,6-di-O-phosphono-beta-D-fructofuranose;
BETA-FRUCTOSE-1,6-DIPHOSPHATE;
FRUCTOSE-1,6-BISPHOSPHATE;
1,6-di-O-phosphono-beta-D-fructose;
1,6-di-O-phosphono-D-fructose;
1,6-di-O-phosphono-fructose
ChEMBLCHEMBL97893
DrugBankDB04551
ZINCZINC000004096694
PDB chain5sdt Chain G 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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PDB5sdt Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Resolution1.944 Å
Binding residue
(original residue number in PDB)		L443 T444 T445 T446 S449 W494 R501 G526 R528 P529 G530 S531 G532 Y533 T534
Binding residue
(residue number reindexed from 1)		L334 T335 T336 T337 S340 W385 R392 G417 R419 P420 G421 S422 G423 Y424 T425
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.40: pyruvate kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004743 pyruvate kinase activity
GO:0030955 potassium ion binding
Biological Process
GO:0006096 glycolytic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5sdt, PDBe:5sdt, PDBj:5sdt
PDBsum5sdt
PubMed35290845
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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