Structure of PDB 5sck Chain F Binding Site BS03

Receptor Information
>5sck Chain F (length=432) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSII
ATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESF
AGSPLSYRPVAIALDTKGPPGLSEQDVRDLRFGVEHGVDIVFASFVRKAS
DVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGI
EIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVA
NAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELR
RAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAA
VIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKL
RGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS
Ligand information
Ligand IDI9N
InChIInChI=1S/C18H16N2O6S/c21-15-10-3-1-2-4-11(10)16(22)14-12(15)9-13(17(23)18(14)24)27(25,26)20-7-5-19-6-8-20/h1-4,9,19,23-24H,5-8H2
InChIKeyLUICJQQAUHLELI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1[S](=O)(=O)N4CCNCC4
ACDLabs 12.01O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCNCC1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCNCC4
FormulaC18 H16 N2 O6 S
Name1,2-dihydroxy-3-(piperazine-1-sulfonyl)anthracene-9,10-dione
ChEMBLCHEMBL5204170
DrugBank
ZINC
PDB chain5sck Chain F Residue 603 [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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PDB5sck Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Resolution1.717 Å
Binding residue
(original residue number in PDB)		P65 R85 N87 H90 G91 Y95 S374 G375 A378 K379
Binding residue
(residue number reindexed from 1)		P55 R75 N77 H80 G81 Y85 S263 G264 A267 K268
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:5sck, PDBe:5sck, PDBj:5sck
PDBsum5sck
PubMed35290845
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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