Structure of PDB 7frz Chain E Binding Site BS04

Receptor Information

>7frz Chain E (length=419) Species: 9606 (Homo sapiens)

AFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVER
LKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAI
ALDTKGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEG
HGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKM
MIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLS
GETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVT
AIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQ
VHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVV
TGWRPGSGYTNIMRVLSIS

Ligand information

• Ligand ID: O99
• InChI: InChI=1S/C19H17NO7S2/c21-14-2-1-3-16(10-14)28(24,25)15-6-4-13(5-7-15)12-20-29(26,27)17-8-9-18(22)19(23)11-17/h1-11,20-23H,12H2
• InChIKey: VUAKJQMZHVAFHX-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O)c3ccc(c(c3)O)O)O
  CACTVS 3.385: Oc1cccc(c1)[S](=O)(=O)c2ccc(CN[S](=O)(=O)c3ccc(O)c(O)c3)cc2
  ACDLabs 12.01: Oc1ccc(cc1O)S(=O)(=O)NCc1ccc(cc1)S(=O)(=O)c1cc(O)ccc1
• Formula: C19 H17 N O7 S2
• Name: 3,4-dihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}benzene-1-sulfonamide
• PDB chain: 7frz Chain E Residue 605

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7frz Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
• Resolution: 2.085 Å
• Binding residue (original residue number in PDB): F38 L42 Y402 Q405 L406 E409
• Binding residue (residue number reindexed from 1): F16 L20 Y278 Q281 L282 E285
• 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:7frz, PDBe:7frz, PDBj:7frz
• PDBsum: 7frz
• PubMed: 36753880
• UniProt: P30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)