Structure of PDB 7fsd Chain B Binding Site BS04

Receptor Information

>7fsd 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

OD9

InChI

InChI=1S/C26H23NO8S/c28-20-7-5-17(10-22(20)30)9-15-1-3-16(4-2-15)14-27-36(34,35)26-13-25(33)24(32)12-19(26)18-6-8-21(29)23(31)11-18/h1-8,10-13,27-33H,9,14H2

InChIKey

MJBOUCYGTWUCAO-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Oc1ccc(Cc2ccc(CN[S](=O)(=O)c3cc(O)c(O)cc3c4ccc(O)c(O)c4)cc2)cc1O
OpenEye OEToolkits 2.0.7	c1cc(ccc1Cc2ccc(c(c2)O)O)CNS(=O)(=O)c3cc(c(cc3c4ccc(c(c4)O)O)O)O
ACDLabs 12.01	O=S(=O)(NCc1ccc(Cc2ccc(O)c(O)c2)cc1)c1cc(O)c(O)cc1c1ccc(O)c(O)c1

Formula

C26 H23 N O8 S

Name

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

ChEMBL

DrugBank

ZINC

PDB chain

7fsd 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	7fsd Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Resolution	1.769 Å
Binding residue (original residue number in PDB)	F38 L39 L365 Y402 Q405 L406 E409
Binding residue (residue number reindexed from 1)	F29 L30 L258 Y295 Q298 L299 E302
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:7fsd, PDBe:7fsd, PDBj:7fsd
PDBsum	7fsd
PubMed	36753880
UniProt	P30613\|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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