Structure of PDB 8tbs Chain B Binding Site BS01

Receptor Information
>8tbs Chain B (length=517) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERL
KEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIA
LDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDY
PNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNL
PVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHG
IKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMI
GRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGE
TAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAI
GAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVH
LCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTG
WRPGSGYTNIMRVLSIS
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 B 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 E440
Binding residue
(residue number reindexed from 1)		F15 D340 Q379 L380 E383
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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