Structure of PDB 5scj Chain A Binding Site BS04

Receptor Information
>5scj Chain A (length=422) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVER
LKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAI
ALDTKGPGSGGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALG
PEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLA
QKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCI
MLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPT
EVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQA
ARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLV
IVVTGWRPGSGYTNIMRVLSIS
Ligand information
Ligand IDI9K
InChIInChI=1S/C24H22N2O11S/c27-17-9-15-16(22(32)14-4-2-1-3-13(14)21(15)31)10-18(17)38(36,37)26-7-5-25(6-8-26)19(28)11-24(35,23(33)34)12-20(29)30/h1-4,9-10,27,35H,5-8,11-12H2,(H,29,30)(H,33,34)/t24-/m1/s1
InChIKeyBDGXYHKLUUUHLU-XMMPIXPASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)N4CCN(CC4)C(=O)CC(CC(=O)O)(C(=O)O)O)O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)N4CCN(CC4)C(=O)C[C@@](CC(=O)O)(C(=O)O)O)O
CACTVS 3.385OC(=O)C[C@](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(O)=O
CACTVS 3.385OC(=O)C[C](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(O)=O
ACDLabs 12.01O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2cc1O)N1CCN(CC1)C(=O)CC(O)(CC(=O)O)C(=O)O
FormulaC24 H22 N2 O11 S
Name(2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioic acid
ChEMBL
DrugBank
ZINC
PDB chain5scj Chain A 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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PDB5scj Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Resolution2.354 Å
Binding residue
(original residue number in PDB)		P65 N87 S89 H90 G91 Y95 S374 G375 A378 K379
Binding residue
(residue number reindexed from 1)		P43 N65 S67 H68 G69 Y73 S253 G254 A257 K258
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:5scj, PDBe:5scj, PDBj:5scj
PDBsum5scj
PubMed35290845
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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