Structure of PDB 7frv Chain F Binding Site BS04

Receptor Information
>7frv 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 IDOD5
InChIInChI=1S/C12H10O6S/c13-9-3-1-7(5-11(9)15)19(17,18)8-2-4-10(14)12(16)6-8/h1-6,13-16H
InChIKeyASVQOVSTAOQGAT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1S(=O)(=O)c2ccc(c(c2)O)O)O)O
CACTVS 3.385Oc1ccc(cc1O)[S](=O)(=O)c2ccc(O)c(O)c2
ACDLabs 12.01Oc1ccc(cc1O)S(=O)(=O)c1cc(O)c(O)cc1
FormulaC12 H10 O6 S
Name4,4'-sulfonyldi(benzene-1,2-diol)
ChEMBL
DrugBank
ZINC
PDB chain7frv Chain F 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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PDB7frv Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Resolution2.004 Å
Binding residue
(original residue number in PDB)		F38 Y402 Q405 L406 E409
Binding residue
(residue number reindexed from 1)		F28 Y291 Q294 L295 E298
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
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Biological Process
External links
PDB RCSB:7frv, PDBe:7frv, PDBj:7frv
PDBsum7frv
PubMed36753880
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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