Structure of PDB 5scc Chain G Binding Site BS03

Receptor Information

>5scc Chain G (length=422) Species: 9606 (Homo sapiens)

GTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSV
ERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPV
AIALDTKGPPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALG
PEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLA
QKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCI
MLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPT
EVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQA
ARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLV
IVVTGWRPGSGYTNIMRVLSIS

Ligand information

• Ligand ID: I8Q
• InChI: InChI=1S/C14H9NO6S/c15-11-10-8(5-9(14(11)18)22(19,20)21)12(16)6-3-1-2-4-7(6)13(10)17/h1-5,18H,15H2,(H,19,20,21)
• InChIKey: CDACXRLIDPHNCR-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=S(=O)(O)c1cc2C(=O)c3ccccc3C(=O)c2c(N)c1O
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)N)O)S(=O)(=O)O
  CACTVS 3.385: Nc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)[S](O)(=O)=O
• Formula: C14 H9 N O6 S
• Name: 4-amino-3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
• PDB chain: 5scc Chain G Residue 603

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5scc Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
• Resolution: 1.885 Å
• Binding residue (original residue number in PDB): P65 H90 G91 Y95 H96 S374 G375 K379
• Binding residue (residue number reindexed from 1): P45 H70 G71 Y75 H76 S253 G254 K258
• Annotation score: 1

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

External links

• PDB: RCSB:5scc, PDBe:5scc, PDBj:5scc
• PDBsum: 5scc
• PubMed: 35290845
• UniProt: P30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)