Structure of PDB 7fs2 Chain D Binding Site BS01

Receptor Information

>7fs2 Chain D (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

O7X

InChI

InChI=1S/C25H21NO9S2/c27-17-2-1-3-19(11-17)36(32,33)18-7-4-15(5-8-18)14-26-37(34,35)25-13-24(31)23(30)12-20(25)16-6-9-21(28)22(29)10-16/h1-13,26-31H,14H2

InChIKey

OWFVZEKCACEGQA-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)S(=O)(=O)c2ccc(cc2)CNS(=O)(=O)c3cc(c(cc3c4ccc(c(c4)O)O)O)O)O
CACTVS 3.385	Oc1cccc(c1)[S](=O)(=O)c2ccc(CN[S](=O)(=O)c3cc(O)c(O)cc3c4ccc(O)c(O)c4)cc2
ACDLabs 12.01	O=S(=O)(NCc1ccc(cc1)S(=O)(=O)c1cc(O)ccc1)c1cc(O)c(O)cc1c1ccc(O)c(O)c1

Formula

C25 H21 N O9 S2

Name

(1P)-3',4,4',5-tetrahydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide

ChEMBL

DrugBank

ZINC

PDB chain

7fs2 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	7fs2 Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Resolution	2.374 Å
Binding residue (original residue number in PDB)	F38 L365 A400 V401 Y402 Q405 L406
Binding residue (residue number reindexed from 1)	F18 L247 A282 V283 Y284 Q287 L288
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

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Molecular Function

View graph for
Biological Process

External links

PDB	RCSB:7fs2, PDBe:7fs2, PDBj:7fs2
PDBsum	7fs2
PubMed	36753880
UniProt	P30613\|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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