Structure of PDB 7fs5 Chain A Binding Site BS04

Receptor Information
>7fs5 Chain A (length=422) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVER
LKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAI
ALDTKGPGSGGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALG
PEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLA
QKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCI
MLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPT
EVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQA
ARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLV
IVVTGWRPGSGYTNIMRVLSIS
Ligand information
Ligand IDO8O
InChIInChI=1S/C25H19NO10S2/c27-19-6-5-15(7-20(19)28)37(33,34)14-3-1-13(2-4-14)12-26-18-10-23(31)21(29)8-16(18)17-9-22(30)24(32)11-25(17)38(26,35)36/h1-11,27-32H,12H2
InChIKeyBAXWNPHATMCEIN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2c3cc(c(cc3-c4cc(c(cc4S2(=O)=O)O)O)O)O)S(=O)(=O)c5ccc(c(c5)O)O
CACTVS 3.385Oc1ccc(cc1O)[S](=O)(=O)c2ccc(CN3c4cc(O)c(O)cc4c5cc(O)c(O)cc5[S]3(=O)=O)cc2
ACDLabs 12.01Oc1cc(ccc1O)S(=O)(=O)c1ccc(cc1)CN1c2cc(O)c(O)cc2c2cc(O)c(O)cc2S1(=O)=O
FormulaC25 H19 N O10 S2
Name(10aP)-6-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione
ChEMBL
DrugBank
ZINC
PDB chain7fs5 Chain A Residue 605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7fs5 Tuning liver pyruvate kinase activity up or down with a new class of allosteric modulators.
Resolution2.182 Å
Binding residue
(original residue number in PDB)		F38 L39 L365 Y402 Q405 L406 E409
Binding residue
(residue number reindexed from 1)		F16 L17 L244 Y281 Q284 L285 E288
Annotation score1
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:7fs5, PDBe:7fs5, PDBj:7fs5
PDBsum7fs5
PubMed36753880
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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