Structure of PDB 7fs3 Chain G Binding Site BS01

Receptor Information
>7fs3 Chain G (length=421) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVER
LKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAI
ALDTKGPGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGP
EGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQ
KMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIM
LSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTE
VTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAA
RQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVI
VVTGWRPGSGYTNIMRVLSIS
Ligand information
Ligand IDO9I
InChIInChI=1S/C25H21NO9S2/c27-17-5-3-16(4-6-17)20-12-23(30)24(31)13-25(20)37(34,35)26-14-15-1-7-18(8-2-15)36(32,33)19-9-10-21(28)22(29)11-19/h1-13,26-31H,14H2
InChIKeyHSSFPFXEQQQRPL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1)c2cc(O)c(O)cc2[S](=O)(=O)NCc3ccc(cc3)[S](=O)(=O)c4ccc(O)c(O)c4
ACDLabs 12.01O=S(=O)(NCc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1)c1cc(O)c(O)cc1c1ccc(O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1CNS(=O)(=O)c2cc(c(cc2c3ccc(cc3)O)O)O)S(=O)(=O)c4ccc(c(c4)O)O
FormulaC25 H21 N O9 S2
NameN-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-4,4',5-trihydroxy[1,1'-biphenyl]-2-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain7fs3 Chain G Residue 4001 [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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PDB7fs3 Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Resolution1.655 Å
Binding residue
(original residue number in PDB)		F38 L39 Y402 Q405 L406 E409
Binding residue
(residue number reindexed from 1)		F16 L17 Y280 Q283 L284 E287
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:7fs3, PDBe:7fs3, PDBj:7fs3
PDBsum7fs3
PubMed36753880
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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