Structure of PDB 7fsa Chain B Binding Site BS04

Receptor Information
>7fsa Chain B (length=436) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSI
IATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVES
FAGSPLSYRPVAIALDTKGPGSGPGLSEQDVRDLRFGVEHGVDIVFASFV
RKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARG
DLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAET
SDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLF
EELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYR
PRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIE
SGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS
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 B 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 L365 V401 Y402 Q405 L406 E409
Binding residue
(residue number reindexed from 1)		F29 L258 V294 Y295 Q298 L299 E302
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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