Structure of PDB 7fs6 Chain B Binding Site BS04

Receptor Information

>7fs6 Chain B (length=436) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RADVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSI
IATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVES
FAGSPLSYRPVAIALDTKGPGSGPGLSEQDVRDLRFGVEHGVDIVFASFV
RKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARG
DLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAET
SDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLF
EELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYR
PRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIE
SGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS

Ligand information

Ligand ID

Y3Z

InChI

InChI=1S/C26H21NO10S2/c28-20-6-5-16(9-21(20)29)38(34,35)15-3-1-14(2-4-15)7-8-27-19-12-24(32)22(30)10-17(19)18-11-23(31)25(33)13-26(18)39(27,36)37/h1-6,9-13,28-33H,7-8H2

InChIKey

FDEWFIPCMCTXMT-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Oc1ccc(cc1O)[S](=O)(=O)c2ccc(CCN3c4cc(O)c(O)cc4c5cc(O)c(O)cc5[S]3(=O)=O)cc2
OpenEye OEToolkits 2.0.7	c1cc(ccc1CCN2c3cc(c(cc3-c4cc(c(cc4S2(=O)=O)O)O)O)O)S(=O)(=O)c5ccc(c(c5)O)O
ACDLabs 12.01	Oc1cc(ccc1O)S(=O)(=O)c1ccc(cc1)CCN1c2cc(O)c(O)cc2c2cc(O)c(O)cc2S1(=O)=O

Formula

C26 H21 N O10 S2

Name

(10aM)-6-{2-[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]ethyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione

ChEMBL

DrugBank

ZINC

PDB chain

7fs6 Chain B Residue 605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7fs6 Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Resolution	2.241 Å
Binding residue (original residue number in PDB)	H90 G307 D308 I311 T340 Q341
Binding residue (residue number reindexed from 1)	H81 G200 D201 I204 T233 Q234
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

View graph for
Molecular Function

View graph for
Biological Process

External links

PDB	RCSB:7fs6, PDBe:7fs6, PDBj:7fs6
PDBsum	7fs6
PubMed	36753880
UniProt	P30613\|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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