Structure of PDB 5scl Chain A Binding Site BS03

Receptor Information
>5scl Chain A (length=420) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKE
MIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALD
TKGPGSGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPE
GHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQK
MMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIML
SGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEV
TAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAAR
QVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIV
VTGWRPGSGYTNIMRVLSIS
Ligand information
Ligand IDAZN
InChIInChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)
InChIKeyJKYKXTRKURYNGW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)[S](O)(=O)=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)O
ACDLabs 10.04O=S(=O)(O)c3cc2C(=O)c1ccccc1C(=O)c2c(O)c3O
FormulaC14 H8 O7 S
NameALIZARIN RED
ChEMBLCHEMBL1206015
DrugBank
ZINCZINC000003875857
PDB chain5scl Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5scl Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Resolution2.134 Å
Binding residue
(original residue number in PDB)		P65 H90 G91 Y95 K379
Binding residue
(residue number reindexed from 1)		P40 H65 G66 Y70 K256
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:5scl, PDBe:5scl, PDBj:5scl
PDBsum5scl
PubMed35290845
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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