Structure of PDB 8xfd Chain D Binding Site BS03

Receptor Information
>8xfd Chain D (length=517) 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
GWRPGSGYTNIMRVLSI
Ligand information
Ligand IDWV2
InChIInChI=1S/C24H26N4O3S/c29-24(28-15-13-27(14-16-28)17-18-6-7-18)20-8-10-21(11-9-20)26-32(30,31)22-5-1-3-19-4-2-12-25-23(19)22/h1-5,8-12,18,26H,6-7,13-17H2
InChIKeyXAYGBKHKBBXDAK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2cccnc2c(c1)S(=O)(=O)Nc3ccc(cc3)C(=O)N4CCN(CC4)CC5CC5
CACTVS 3.385O=C(N1CCN(CC1)CC2CC2)c3ccc(N[S](=O)(=O)c4cccc5cccnc45)cc3
ACDLabs 12.01O=S(=O)(Nc1ccc(cc1)C(=O)N1CCN(CC2CC2)CC1)c1cccc2cccnc21
FormulaC24 H26 N4 O3 S
Namemitapivat;
N-{4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl}quinoline-8-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain8xfd Chain D Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8xfd High Resolution Crystal Structure of the Pyruvate Kinase Tetramer in Complex with the Allosteric Activator Mitapivat/AG-348
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F36 L363 Y400 Q403 L404
Binding residue
(residue number reindexed from 1)		F13 L340 Y377 Q380 L381
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:8xfd, PDBe:8xfd, PDBj:8xfd
PDBsum8xfd
PubMed
UniProtP30613|KPYR_HUMAN Pyruvate kinase PKLR (Gene Name=PKLR)

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