Structure of PDB 7fs0 Chain F Binding Site BS04

Receptor Information

>7fs0 Chain F (length=432) Species: 9606 (Homo sapiens)

ADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSII
ATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESF
AGSPLSYRPVAIALDTKGPPGLSEQDVRDLRFGVEHGVDIVFASFVRKAS
DVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGI
EIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVA
NAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELR
RAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAA
VIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKL
RGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS

Ligand information

• Ligand ID: O8X
• InChI: InChI=1S/C20H19NO7S2/c22-15-2-1-3-17(12-15)29(25,26)16-6-4-14(5-7-16)10-11-21-30(27,28)18-8-9-19(23)20(24)13-18/h1-9,12-13,21-24H,10-11H2
• InChIKey: WVXXJFOMKHHPNL-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Oc1cccc(c1)[S](=O)(=O)c2ccc(CCN[S](=O)(=O)c3ccc(O)c(O)c3)cc2
  OpenEye OEToolkits 2.0.7: c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CCNS(=O)(=O)c3ccc(c(c3)O)O)O
  ACDLabs 12.01: Oc1ccc(cc1O)S(=O)(=O)NCCc1ccc(cc1)S(=O)(=O)c1cc(O)ccc1
• Formula: C20 H19 N O7 S2
• Name: 3,4-dihydroxy-N-{2-[4-(3-hydroxybenzene-1-sulfonyl)phenyl]ethyl}benzene-1-sulfonamide
• PDB chain: 7fs0 Chain H Residue 605

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7fs0 Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
• Resolution: 2.412 Å
• Binding residue (original residue number in PDB): F38 Y402 Q405 L406 E409
• Binding residue (residue number reindexed from 1): F28 Y291 Q294 L295 E298
• 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:7fs0, PDBe:7fs0, PDBj:7fs0
• PDBsum: 7fs0
• PubMed: 36753880
• UniProt: P30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)