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Receptor Information

>5sci Chain E (length=419) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVER
LKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAI
ALDTKGPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEG
HGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKM
MIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLS
GETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVT
AIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQ
VHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVV
TGWRPGSGYTNIMRVLSIS

Ligand ID

I9F

InChI

InChI=1S/C26H26N2O11S/c1-38-22(31)14-26(35,25(34)39-2)13-21(30)27-7-9-28(10-8-27)40(36,37)20-12-18-17(11-19(20)29)23(32)15-5-3-4-6-16(15)24(18)33/h3-6,11-12,29,35H,7-10,13-14H2,1-2H3/t26-/m1/s1

InChIKey

RCVSIAGVCLZIRH-AREMUKBSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	COC(=O)CC(CC(=O)N1CCN(CC1)S(=O)(=O)c2cc3c(cc2O)C(=O)c4ccccc4C3=O)(C(=O)OC)O
OpenEye OEToolkits 2.0.7	COC(=O)C[C@](CC(=O)N1CCN(CC1)S(=O)(=O)c2cc3c(cc2O)C(=O)c4ccccc4C3=O)(C(=O)OC)O
CACTVS 3.385	COC(=O)C[C](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(=O)OC
CACTVS 3.385	COC(=O)C[C@](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3cc2O)C(=O)OC
ACDLabs 12.01	O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2cc1O)N1CCN(CC1)C(=O)CC(O)(CC(=O)OC)C(=O)OC

Formula

C26 H26 N2 O11 S

Name

dimethyl (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioate

ChEMBL

DrugBank

ZINC

PDB chain

5sci Chain E 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	5sci Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Resolution	2.155 Å
Binding residue (original residue number in PDB)	P65 N87 H90 G91 Y95 S374 G375 A378 K379
Binding residue (residue number reindexed from 1)	P43 N65 H68 G69 Y73 S250 G251 A254 K255
Annotation score	1

Enzyme Commision number

2.7.1.40: pyruvate kinase.

	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

PDB	RCSB:5sci, PDBe:5sci, PDBj:5sci
PDBsum	5sci
PubMed	35290845
UniProt	P30613\|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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Structure of PDB 5sci Chain E Binding Site BS04