Structure of PDB 7fsa Chain F Binding Site BS04

Receptor Information
>7fsa Chain F (length=432) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSII
ATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESF
AGSPLSYRPVAIALDTKGPPGLSEQDVRDLRFGVEHGVDIVFASFVRKAS
DVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGI
EIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVA
NAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELR
RAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAA
VIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKL
RGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS
Ligand information
Ligand IDOCU
InChIInChI=1S/C22H23N3O8S2/c23-15-2-1-3-16(11-15)34(30,31)24-6-8-25(9-7-24)35(32,33)22-13-21(29)20(28)12-17(22)14-4-5-18(26)19(27)10-14/h1-5,10-13,26-29H,6-9,23H2
InChIKeyRKRYYZNPSXXWRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1cccc(c1)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3cc(O)c(O)cc3c4ccc(O)c(O)c4
ACDLabs 12.01O=S(=O)(c1cc(O)c(O)cc1c1ccc(O)c(O)c1)N1CCN(CC1)S(=O)(=O)c1cc(N)ccc1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3cc(c(cc3c4ccc(c(c4)O)O)O)O)N
FormulaC22 H23 N3 O8 S2
Name(1M)-6-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl][1,1'-biphenyl]-3,3',4,4'-tetrol
ChEMBL
DrugBank
ZINC
PDB chain7fsa Chain H 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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PDB7fsa Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Resolution1.909 Å
Binding residue
(original residue number in PDB)		F38 Q405 L406 E409
Binding residue
(residue number reindexed from 1)		F28 Q294 L295 E298
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:7fsa, PDBe:7fsa, PDBj:7fsa
PDBsum7fsa
PubMed36753880
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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