Structure of PDB 7fsc Chain H Binding Site BS01

Receptor Information
>7fsc Chain H (length=425) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSV
ERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPV
AIALDTKGPGSGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRA
ALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKV
FLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGA
DCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSR
DPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRS
AQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVG
DLVIVVTGWRPGSGYTNIMRVLSIS
Ligand information
Ligand IDODL
InChIInChI=1S/C20H19NO4S/c22-19-11-10-17(13-20(19)23)12-15-6-8-16(9-7-15)14-21-26(24,25)18-4-2-1-3-5-18/h1-11,13,21-23H,12,14H2
InChIKeyQNXMAYYQTOPLQV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3ccccc3)cc2)cc1O
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)Cc3ccc(c(c3)O)O
ACDLabs 12.01O=S(=O)(NCc1ccc(Cc2ccc(O)c(O)c2)cc1)c1ccccc1
FormulaC20 H19 N O4 S
NameN-({4-[(3,4-dihydroxyphenyl)methyl]phenyl}methyl)benzenesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain7fsc 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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PDB7fsc Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Resolution1.855 Å
Binding residue
(original residue number in PDB)		F38 Q405 L406
Binding residue
(residue number reindexed from 1)		F18 Q287 L288
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:7fsc, PDBe:7fsc, PDBj:7fsc
PDBsum7fsc
PubMed36753880
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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