Structure of PDB 5sce Chain F Binding Site BS03

Receptor Information
>5sce Chain F (length=434) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSII
ATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESF
AGSPLSYRPVAIALDTKGPGGPGLSEQDVRDLRFGVEHGVDIVFASFVRK
ASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDL
GIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSD
VANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEE
LRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPR
AAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESG
KLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS
Ligand information
Ligand IDI8Y
InChIInChI=1S/C14H9NO6S/c15-11-9(22(19,20)21)5-8-10(14(11)18)13(17)7-4-2-1-3-6(7)12(8)16/h1-5,18H,15H2,(H,19,20,21)
InChIKeyUJIPILVKRSZCAC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)N)S(=O)(=O)O
ACDLabs 12.01O=S(=O)(O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1N
CACTVS 3.385Nc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1[S](O)(=O)=O
FormulaC14 H9 N O6 S
Name3-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
ChEMBLCHEMBL5221494
DrugBank
ZINC
PDB chain5sce 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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PDB5sce Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Resolution2.147 Å
Binding residue
(original residue number in PDB)		T62 P65 N87 H90 G91 Y95 S374 G375 A378 K379
Binding residue
(residue number reindexed from 1)		T52 P55 N77 H80 G81 Y85 S265 G266 A269 K270
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:5sce, PDBe:5sce, PDBj:5sce
PDBsum5sce
PubMed35290845
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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