Structure of PDB 5scg Chain E Binding Site BS03

Receptor Information
>5scg Chain E (length=419) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVER
LKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAI
ALDTKGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEG
HGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKM
MIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLS
GETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVT
AIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQ
VHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVV
TGWRPGSGYTNIMRVLSIS
Ligand information
Ligand IDI99
InChIInChI=1S/C20H17NO7S/c22-16-8-14-15(19(24)13-6-2-1-5-12(13)18(14)23)9-17(16)29(27,28)21-7-3-4-11(10-21)20(25)26/h1-2,5-6,8-9,11,22H,3-4,7,10H2,(H,25,26)/t11-/m1/s1
InChIKeyWJGDJAJWMMMYSV-LLVKDONJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)N4CCCC(C4)C(=O)O)O
CACTVS 3.385OC(=O)[CH]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O
CACTVS 3.385OC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)N4CCC[C@H](C4)C(=O)O)O
ACDLabs 12.01O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2cc1O)N1CCCC(C1)C(=O)O
FormulaC20 H17 N O7 S
Name(3R)-1-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain5scg Chain E Residue 603 [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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PDB5scg Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Resolution1.937 Å
Binding residue
(original residue number in PDB)		P65 N87 H90 G91 Y95 S374 G375 A378 K379
Binding residue
(residue number reindexed from 1)		P43 N65 H68 G69 Y73 S250 G251 A254 K255
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:5scg, PDBe:5scg, PDBj:5scg
PDBsum5scg
PubMed35290845
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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