Structure of PDB 7fs6 Chain H Binding Site BS01

Receptor Information

>7fs6 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 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 H Residue 601 [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)	F38 L39 L42 L365 D366 Y402 L406 E409
Binding residue (residue number reindexed from 1)	F18 L19 L22 L247 D248 Y284 L288 E291
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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