Structure of PDB 5sca Chain B Binding Site BS01

Receptor Information
>5sca Chain B (length=436) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSI
IATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVES
FAGSPLSYRPVAIALDTKGPGSGPGLSEQDVRDLRFGVEHGVDIVFASFV
RKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARG
DLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAET
SDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLF
EELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYR
PRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIE
SGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS
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 chain5sca Chain B 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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PDB5sca Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Resolution1.918 Å
Binding residue
(original residue number in PDB)		L443 T444 T445 T446 S449 W494 R501 G526 R528 G530 S531 G532 Y533 T534
Binding residue
(residue number reindexed from 1)		L336 T337 T338 T339 S342 W387 R394 G419 R421 G423 S424 G425 Y426 T427
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:5sca, PDBe:5sca, PDBj:5sca
PDBsum5sca
PubMed35290845
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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