Structure of PDB 7fs8 Chain B Binding Site BS04

Receptor Information

>7fs8 Chain B (length=436) Species: 9606 (Homo sapiens)

RADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSI
IATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVES
FAGSPLSYRPVAIALDTKGPGSGPGLSEQDVRDLRFGVEHGVDIVFASFV
RKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARG
DLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAET
SDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLF
EELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYR
PRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIE
SGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS

Ligand information

• Ligand ID: O7F
• InChI: InChI=1S/C16H19N3O6S2/c17-12-2-1-3-13(10-12)26(22,23)18-6-8-19(9-7-18)27(24,25)14-4-5-15(20)16(21)11-14/h1-5,10-11,20-21H,6-9,17H2
• InChIKey: QVDPVEUJCVOZAG-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Nc1cccc(c1)[S](=O)(=O)N2CCN(CC2)[S](=O)(=O)c3ccc(O)c(O)c3
  ACDLabs 12.01: O=S(=O)(c1cc(O)c(O)cc1)N1CCN(CC1)S(=O)(=O)c1cc(N)ccc1
  OpenEye OEToolkits 2.0.7: c1cc(cc(c1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3ccc(c(c3)O)O)N
• Formula: C16 H19 N3 O6 S2
• Name: 4-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol
• PDB chain: 7fs8 Chain B Residue 605

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7fs8 Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
• Resolution: 2.098 Å
• Binding residue (original residue number in PDB): F38 Y402 Q405 L406 E409
• Binding residue (residue number reindexed from 1): F29 Y295 Q298 L299 E302
• 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:7fs8, PDBe:7fs8, PDBj:7fs8
• PDBsum: 7fs8
• PubMed: 36753880
• UniProt: P30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)