Structure of PDB 5sca Chain A Binding Site BS03

Receptor Information
>5sca Chain A (length=419) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKE
MIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALD
TKGPGSGGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEG
HGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKM
MIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLS
GETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVT
AIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQ
VHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVV
TGWRPGSGYTNIMRVLSIS
Ligand information
Ligand IDI7N
InChIInChI=1S/C24H22N2O11S/c27-17(28)9-15(24(34)35)25-23(33)11-4-3-7-26(10-11)38(36,37)16-8-14-18(22(32)21(16)31)20(30)13-6-2-1-5-12(13)19(14)29/h1-2,5-6,8,11,15,31-32H,3-4,7,9-10H2,(H,25,33)(H,27,28)(H,34,35)/t11-,15+/m1/s1
InChIKeyHWQZQOYBMBRIAX-ABAIWWIYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCC[C@H](C4)C(=O)N[C@@H](CC(=O)O)C(=O)O
CACTVS 3.385OC(=O)C[CH](NC(=O)[CH]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O)C(O)=O
CACTVS 3.385OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCCC(C4)C(=O)NC(CC(=O)O)C(=O)O
ACDLabs 12.01O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCCC(C1)C(=O)NC(CC(=O)O)C(=O)O
FormulaC24 H22 N2 O11 S
NameN-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-L-aspartic acid
ChEMBL
DrugBank
ZINC
PDB chain5sca Chain A 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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PDB5sca Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Resolution1.918 Å
Binding residue
(original residue number in PDB)		T62 P65 N87 H90 Y95 S374 G375 A378 K379
Binding residue
(residue number reindexed from 1)		T37 P40 N62 H65 Y70 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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5sca, PDBe:5sca, PDBj:5sca
PDBsum5sca
PubMed35290845
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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