Structure of PDB 8tbs Chain H Binding Site BS01

Receptor Information
>8tbs Chain H (length=519) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVER
LKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAI
ALDTKGPEIRTGILQPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYP
NIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLP
GAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEG
HGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKM
MIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLS
GETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVT
AIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQ
VHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVV
TGWRPGSGYTNIMRVLSIS
Ligand information
Ligand IDHVI
InChIInChI=1S/C18H16N8OS/c1-25-15-12(16-17(25)23-14(28-16)7-10-5-6-20-24-10)8-21-26(18(15)27)9-11-3-2-4-13(19)22-11/h2-6,8H,7,9H2,1H3,(H2,19,22)(H,20,24)
InChIKeyDIUOELXIXSCFCR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1c2nc(Cc3cc[nH]n3)sc2c4C=NN(Cc5cccc(N)n5)C(=O)c14
OpenEye OEToolkits 2.0.7Cn1c2c(c3c1nc(s3)Cc4cc[nH]n4)C=NN(C2=O)Cc5cccc(n5)N
ACDLabs 12.01Nc1cccc(n1)CN1N=Cc2c(C1=O)n(C)c1nc(Cc3cc[NH]n3)sc12
FormulaC18 H16 N8 O S
Name6-[(6-aminopyridin-2-yl)methyl]-4-methyl-2-[(1H-pyrazol-3-yl)methyl]-4,6-dihydro-5H-[1,3]thiazolo[5',4':4,5]pyrrolo[2,3-d]pyridazin-5-one
ChEMBLCHEMBL5314542
DrugBank
ZINC
PDB chain8tbs Chain H Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8tbs Structure-Based Design of AG-946, a Pyruvate Kinase Activator.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		F69 D397 Q436 L437
Binding residue
(residue number reindexed from 1)		F16 D342 Q381 L382
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:8tbs, PDBe:8tbs, PDBj:8tbs
PDBsum8tbs
PubMed38109501
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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