Structure of PDB 7fs7 Chain H Binding Site BS04

Receptor Information
>7fs7 Chain H (length=425) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSV
ERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPV
AIALDTKGPGSGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRA
ALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKV
FLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGA
DCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSR
DPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRS
AQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVG
DLVIVVTGWRPGSGYTNIMRVLSIS
Ligand information
Ligand IDOAT
InChIInChI=1S/C25H21NO10S2/c27-20-8-3-16(11-23(20)30)26(38(35,36)19-7-10-22(29)25(32)13-19)14-15-1-4-17(5-2-15)37(33,34)18-6-9-21(28)24(31)12-18/h1-13,27-32H,14H2
InChIKeyIMBHNAVYXWHQLJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CN(c2ccc(c(c2)O)O)S(=O)(=O)c3ccc(c(c3)O)O)S(=O)(=O)c4ccc(c(c4)O)O
CACTVS 3.385Oc1ccc(cc1O)N(Cc2ccc(cc2)[S](=O)(=O)c3ccc(O)c(O)c3)[S](=O)(=O)c4ccc(O)c(O)c4
ACDLabs 12.01Oc1ccc(cc1O)S(=O)(=O)N(Cc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1)c1ccc(O)c(O)c1
FormulaC25 H21 N O10 S2
NameN-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-N-(3,4-dihydroxyphenyl)-3,4-dihydroxybenzene-1-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain7fs7 Chain H Residue 605 [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)		F38 L39 L365 D366 Q405 L406 E409
Binding residue
(residue number reindexed from 1)		F18 L19 L247 D248 Q287 L288 E291
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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