Structure of PDB 7eas Chain A Binding Site BS01

Receptor Information
>7eas Chain A (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSAPKYIEHFSKFSPSPLSMKQFLDFGSSNACEKTSFTFLRQELPVRLAN
IMKEINLLPDRVLSTPSVQLVQSWYVQSLLDIMEFLDKDPEDHRTLSQFT
DALVTIRNRHNDVVPTMAQGVLEYKDTYGDDPVSNQNIQYFLDRFYLSRI
SIRMLINQHTLIFDGPKHIGSIDPNCNVSEVVKDAYDMAKLLCDKYYMAS
PDLEIQEINAANSKQPIHMVYVPSHLYHMLFELFKNAMRATVESHESSLI
LPPIKVMVALGEEDLSIKMSDRGGGVPLRKIERLFSYMYSTAPGYGLPIS
RLYAKYFQGDLQLFSMEGFGTDAVIYLKALSTDSVERLPVY
Ligand information
Ligand ID42A
InChIInChI=1S/C8H5N3/c9-4-6-5-11-8-7(6)2-1-3-10-8/h1-3,5H,(H,10,11)
InChIKeyMUCWDACENIACBH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N#Cc1c[nH]c2ncccc12
ACDLabs 12.01N#Cc2c1cccnc1nc2
OpenEye OEToolkits 1.9.2c1cc2c(c[nH]c2nc1)C#N
FormulaC8 H5 N3
Name1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
ChEMBLCHEMBL4075970
DrugBank
ZINCZINC000014984912
PDB chain7eas Chain A Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7eas Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		N255 D290 V295 T354
Binding residue
(residue number reindexed from 1)		N236 D271 V276 T321
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.2: [pyruvate dehydrogenase (acetyl-transferring)] kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004740 pyruvate dehydrogenase (acetyl-transferring) kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0006006 glucose metabolic process
GO:0006111 regulation of gluconeogenesis
GO:0006885 regulation of pH
GO:0008286 insulin receptor signaling pathway
GO:0010510 regulation of acetyl-CoA biosynthetic process from pyruvate
GO:0010565 regulation of cellular ketone metabolic process
GO:0010906 regulation of glucose metabolic process
GO:0016310 phosphorylation
GO:0031670 cellular response to nutrient
GO:0034614 cellular response to reactive oxygen species
GO:0042593 glucose homeostasis
GO:0050848 regulation of calcium-mediated signaling
GO:0072332 intrinsic apoptotic signaling pathway by p53 class mediator
Cellular Component
GO:0005654 nucleoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005829 cytosol
GO:0045254 pyruvate dehydrogenase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7eas, PDBe:7eas, PDBj:7eas
PDBsum7eas
PubMed34274549
UniProtQ15119|PDK2_HUMAN [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (Gene Name=PDK2)

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