Structure of PDB 7fsb Chain E Binding Site BS04

Receptor Information
>7fsb Chain E (length=419) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVER
LKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAI
ALDTKGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEG
HGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKM
MIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLS
GETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVT
AIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQ
VHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVV
TGWRPGSGYTNIMRVLSIS
Ligand information
Ligand IDOE0
InChIInChI=1S/C20H19NO6S/c22-17-7-5-15(10-19(17)24)9-13-1-3-14(4-2-13)12-21-28(26,27)16-6-8-18(23)20(25)11-16/h1-8,10-11,21-25H,9,12H2
InChIKeyWNFFMCJBFDREPV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3ccc(O)c(O)c3)cc2)cc1O
OpenEye OEToolkits 2.0.7c1cc(ccc1Cc2ccc(c(c2)O)O)CNS(=O)(=O)c3ccc(c(c3)O)O
ACDLabs 12.01Oc1ccc(cc1O)S(=O)(=O)NCc1ccc(Cc2ccc(O)c(O)c2)cc1
FormulaC20 H19 N O6 S
NameN-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)-3,4-dihydroxybenzene-1-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain7fsb Chain G 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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PDB7fsb Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Resolution2.495 Å
Binding residue
(original residue number in PDB)		F38 Q405 L406 E409
Binding residue
(residue number reindexed from 1)		F16 Q281 L282 E285
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:7fsb, PDBe:7fsb, PDBj:7fsb
PDBsum7fsb
PubMed36753880
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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