Structure of PDB 5sci Chain F Binding Site BS04

Receptor Information
>5sci Chain F (length=433) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSII
ATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESF
AGSPLSYRPVAIALDTKGPGPGLSEQDVRDLRFGVEHGVDIVFASFVRKA
SDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLG
IEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDV
ANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEEL
RRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRA
AVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGK
LRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS
Ligand information
Ligand IDI9F
InChIInChI=1S/C26H26N2O11S/c1-38-22(31)14-26(35,25(34)39-2)13-21(30)27-7-9-28(10-8-27)40(36,37)20-12-18-17(11-19(20)29)23(32)15-5-3-4-6-16(15)24(18)33/h3-6,11-12,29,35H,7-10,13-14H2,1-2H3/t26-/m1/s1
InChIKeyRCVSIAGVCLZIRH-AREMUKBSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)CC(CC(=O)N1CCN(CC1)S(=O)(=O)c2cc3c(cc2O)C(=O)c4ccccc4C3=O)(C(=O)OC)O
OpenEye OEToolkits 2.0.7COC(=O)C[C@](CC(=O)N1CCN(CC1)S(=O)(=O)c2cc3c(cc2O)C(=O)c4ccccc4C3=O)(C(=O)OC)O
CACTVS 3.385COC(=O)C[C](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(=O)OC
CACTVS 3.385COC(=O)C[C@](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(=O)OC
ACDLabs 12.01O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2cc1O)N1CCN(CC1)C(=O)CC(O)(CC(=O)OC)C(=O)OC
FormulaC26 H26 N2 O11 S
Namedimethyl (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioate
ChEMBL
DrugBank
ZINC
PDB chain5sci Chain F 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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PDB5sci Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Resolution2.155 Å
Binding residue
(original residue number in PDB)		P65 N87 H90 G91 Y95 S374 G375 A378 K379
Binding residue
(residue number reindexed from 1)		P55 N77 H80 G81 Y85 S264 G265 A268 K269
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:5sci, PDBe:5sci, PDBj:5sci
PDBsum5sci
PubMed35290845
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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