Structure of PDB 7fs3 Chain G Binding Site BS06

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 4007 [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)		T348 P350 N381 F382
Binding residue
(residue number reindexed from 1)		T226 P228 N259 F260
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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