Structure of PDB 7fs6 Chain C Binding Site BS01

Receptor Information
>7fs6 Chain C (length=425) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASR
SVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYR
PVAIALDTKGPGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRA
ALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKV
FLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGA
DCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSR
DPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRS
AQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVG
DLVIVVTGWRPGSGYTNIMRVLSIS
Ligand information
Ligand IDY3Z
InChIInChI=1S/C26H21NO10S2/c28-20-6-5-16(9-21(20)29)38(34,35)15-3-1-14(2-4-15)7-8-27-19-12-24(32)22(30)10-17(19)18-11-23(31)25(33)13-26(18)39(27,36)37/h1-6,9-13,28-33H,7-8H2
InChIKeyFDEWFIPCMCTXMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1O)[S](=O)(=O)c2ccc(CCN3c4cc(O)c(O)cc4c5cc(O)c(O)cc5[S]3(=O)=O)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1CCN2c3cc(c(cc3-c4cc(c(cc4S2(=O)=O)O)O)O)O)S(=O)(=O)c5ccc(c(c5)O)O
ACDLabs 12.01Oc1cc(ccc1O)S(=O)(=O)c1ccc(cc1)CCN1c2cc(O)c(O)cc2c2cc(O)c(O)cc2S1(=O)=O
FormulaC26 H21 N O10 S2
Name(10aM)-6-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione
ChEMBL
DrugBank
ZINC
PDB chain7fs6 Chain A 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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PDB7fs6 Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Resolution2.241 Å
Binding residue
(original residue number in PDB)		F38 L39 L42 Y402 Q405 L406 E409
Binding residue
(residue number reindexed from 1)		F20 L21 L24 Y284 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:7fs6, PDBe:7fs6, PDBj:7fs6
PDBsum7fs6
PubMed36753880
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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