Structure of PDB 5sc9 Chain E Binding Site BS03

Receptor Information
>5sc9 Chain E (length=414) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKE
MIKAGMNIARLNFSHGSHEYHAESIANVREAVESFSPLSYRPVAIALDTK
GPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKI
ISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRC
NLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAK
GNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAV
EAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCR
GVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRP
GSGYTNIMRVLSIS
Ligand information
Ligand IDI7K
InChIInChI=1S/C20H17NO8S/c22-16-11-3-1-2-4-12(11)17(23)15-13(16)9-14(18(24)19(15)25)30(28,29)21-7-5-10(6-8-21)20(26)27/h1-4,9-10,24-25H,5-8H2,(H,26,27)
InChIKeyGAZMUVGYYAVFHP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCC(CC4)C(=O)O
ACDLabs 12.01O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCC(CC1)C(=O)O
FormulaC20 H17 N O8 S
Name1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-4-carboxylic acid
ChEMBLCHEMBL5170819
DrugBank
ZINC
PDB chain5sc9 Chain E 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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PDB5sc9 Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Resolution1.685 Å
Binding residue
(original residue number in PDB)		P65 N87 H90 G91 Y95 S374 G375 A378 K379
Binding residue
(residue number reindexed from 1)		P40 N62 H65 G66 Y70 S245 G246 A249 K250
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:5sc9, PDBe:5sc9, PDBj:5sc9
PDBsum5sc9
PubMed35290845
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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