Structure of PDB 8tbt Chain B Binding Site BS01

Receptor Information
>8tbt Chain B (length=518) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKE
MIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALD
TKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPN
IVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPG
AQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGH
GIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMM
IGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSG
ETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTA
IGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQV
HLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVT
GWRPGSGYTNIMRVLSIS
Ligand information
Ligand IDI07
InChIInChI=1S/C18H17N3O3S2/c1-20-14-8-15(26(3)23)25-17(14)13-9-19-21(18(22)16(13)20)10-11-5-4-6-12(7-11)24-2/h4-9H,10H2,1-3H3/t26-/m1/s1
InChIKeyMORBXZMIXGYQDB-AREMUKBSSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01COc1cccc(c1)CN1N=Cc2c(C1=O)n(C)c1cc(sc12)[S+]([O-])C
OpenEye OEToolkits 2.0.7Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c4)OC)[S@@+](C)[O-]
CACTVS 3.385COc1cccc(CN2N=Cc3c4sc(cc4n(C)c3C2=O)[S@@+](C)[O-])c1
OpenEye OEToolkits 2.0.7Cn1c2cc(sc2c3c1C(=O)N(N=C3)Cc4cccc(c4)OC)[S+](C)[O-]
CACTVS 3.385COc1cccc(CN2N=Cc3c4sc(cc4n(C)c3C2=O)[S+](C)[O-])c1
FormulaC18 H17 N3 O3 S2
Name{6-[(3-methoxyphenyl)methyl]-4-methyl-5-oxo-5,6-dihydro-4H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-2-yl}(methyl)sulfaniumolate
ChEMBL
DrugBank
ZINCZINC000036382858
PDB chain8tbt Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8tbt Structure-Based Design of AG-946, a Pyruvate Kinase Activator.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		F69 D397 Q436 L437 E440
Binding residue
(residue number reindexed from 1)		F13 D341 Q380 L381 E384
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8tbt, PDBe:8tbt, PDBj:8tbt
PDBsum8tbt
PubMed38109501
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

[Back to BioLiP]