Structure of PDB 7fs7 Chain F Binding Site BS01

Receptor Information
>7fs7 Chain F (length=432) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSII
ATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESF
AGSPLSYRPVAIALDTKGPPGLSEQDVRDLRFGVEHGVDIVFASFVRKAS
DVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGI
EIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVA
NAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELR
RAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAA
VIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKL
RGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS
Ligand information
Ligand IDFBP
InChIInChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1
InChIKeyRNBGYGVWRKECFJ-ARQDHWQXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[C@H]1[C@H](O)[C@@](O)(CO[P](O)(O)=O)O[C@@H]1CO[P](O)(O)=O
CACTVS 3.341O[CH]1[CH](O)[C](O)(CO[P](O)(O)=O)O[CH]1CO[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
FormulaC6 H14 O12 P2
Name1,6-di-O-phosphono-beta-D-fructofuranose;
BETA-FRUCTOSE-1,6-DIPHOSPHATE;
FRUCTOSE-1,6-BISPHOSPHATE;
1,6-di-O-phosphono-beta-D-fructose;
1,6-di-O-phosphono-D-fructose;
1,6-di-O-phosphono-fructose
ChEMBLCHEMBL97893
DrugBankDB04551
ZINCZINC000004096694
PDB chain7fs7 Chain F Residue 601 [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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PDB7fs7 Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Resolution2.774 Å
Binding residue
(original residue number in PDB)		L443 T444 T445 T446 S449 W494 R501 G526 R528 P529 G530 S531 G532 Y533
Binding residue
(residue number reindexed from 1)		L332 T333 T334 T335 S338 W383 R390 G415 R417 P418 G419 S420 G421 Y422
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:7fs7, PDBe:7fs7, PDBj:7fs7
PDBsum7fs7
PubMed36753880
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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