Structure of PDB 7fs8 Chain H Binding Site BS01

Receptor Information
>7fs8 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 IDO7F
InChIInChI=1S/C16H19N3O6S2/c17-12-2-1-3-13(10-12)26(22,23)18-6-8-19(9-7-18)27(24,25)14-4-5-15(20)16(21)11-14/h1-5,10-11,20-21H,6-9,17H2
InChIKeyQVDPVEUJCVOZAG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1cccc(c1)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc(O)c(O)c3
ACDLabs 12.01O=S(=O)(c1cc(O)c(O)cc1)N1CCN(CC1)S(=O)(=O)c1cc(N)ccc1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(c(c3)O)O)N
FormulaC16 H19 N3 O6 S2
Name4-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol
ChEMBL
DrugBank
ZINC
PDB chain7fs8 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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PDB7fs8 Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Resolution2.098 Å
Binding residue
(original residue number in PDB)		F38 Q405 L406 E409
Binding residue
(residue number reindexed from 1)		F18 Q287 L288 E291
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:7fs8, PDBe:7fs8, PDBj:7fs8
PDBsum7fs8
PubMed36753880
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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