Structure of PDB 7frw Chain B Binding Site BS05

Receptor Information
>7frw 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 IDOA0
InChIInChI=1S/C12H8O6S/c13-6-1-2-7-8-4-9(14)10(15)5-12(8)19(16,17)18-11(7)3-6/h1-5,13-15H
InChIKeyXTOJDXLKTMASKC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc2c(O[S](=O)(=O)c3cc(O)c(O)cc23)c1
OpenEye OEToolkits 2.0.7c1cc-2c(cc1O)OS(=O)(=O)c3c2cc(c(c3)O)O
ACDLabs 12.01Oc1ccc2c3cc(O)c(O)cc3S(=O)(=O)Oc2c1
FormulaC12 H8 O6 S
Name(10aM)-3,8,9-trihydroxy-6H-6lambda~6~-dibenzo[c,e][1,2]oxathiine-6,6-dione
ChEMBL
DrugBank
ZINC
PDB chain7frw Chain D Residue 605 [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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PDB7frw Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Resolution1.737 Å
Binding residue
(original residue number in PDB)		F38 L39
Binding residue
(residue number reindexed from 1)		F29 L30
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:7frw, PDBe:7frw, PDBj:7frw
PDBsum7frw
PubMed36753880
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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