Structure of PDB 8tbu Chain E Binding Site BS03

Receptor Information
>8tbu Chain E (length=429) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRS
VERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRP
VAIALDTKGPEIRTGLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVA
AVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIP
AEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAV
LDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAA
PLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIA
VTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGF
LRVGDLVIVVTGWRPGSGYTNIMRVLSIS
Ligand information
Ligand IDI0R
InChIInChI=1S/C16H14N4O2S/c1-9-18-15-14(23-9)12-7-17-20(16(22)13(12)19(15)2)8-10-3-5-11(21)6-4-10/h3-7,21H,8H2,1-2H3
InChIKeyNQVFGWFRBBZGQE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Oc1ccc(cc1)CN1N=Cc2c(C1=O)n(C)c1nc(C)sc12
OpenEye OEToolkits 2.0.7Cc1nc2c(s1)c3c(n2C)C(=O)N(N=C3)Cc4ccc(cc4)O
CACTVS 3.385Cn1c2nc(C)sc2c3C=NN(Cc4ccc(O)cc4)C(=O)c13
FormulaC16 H14 N4 O2 S
Name6-[(4-hydroxyphenyl)methyl]-2,4-dimethyl-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one
ChEMBL
DrugBank
ZINC
PDB chain8tbu Chain F Residue 601 [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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PDB8tbu Structure-Based Design of AG-946, a Pyruvate Kinase Activator.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		F69 L70 Q436
Binding residue
(residue number reindexed from 1)		F19 L20 Q291
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:0005515 protein binding
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0030955 potassium ion binding
GO:0046872 metal ion binding
GO:0048029 monosaccharide binding
Biological Process
GO:0001666 response to hypoxia
GO:0006096 glycolytic process
GO:0007584 response to nutrient
GO:0009749 response to glucose
GO:0010038 response to metal ion
GO:0016310 phosphorylation
GO:0032869 cellular response to insulin stimulus
GO:0033198 response to ATP
GO:0042866 pyruvate biosynthetic process
GO:0051591 response to cAMP
GO:0071872 cellular response to epinephrine stimulus
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8tbu, PDBe:8tbu, PDBj:8tbu
PDBsum8tbu
PubMed38109501
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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