Structure of PDB 3crk Chain A Binding Site BS01

Receptor Information
>3crk Chain A (length=370) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLAGAPKYIEHFSKFSPSPLSMKQFLDFGSSNACEKTSFTFLRQELPVRL
ANIMKEINLLPDRVLSTPSVQLVQSWYVQSLLDIMEFLDKDPEDHRTLSQ
FTDALVTIRNRHNDVVPTMAQGVLEYKDTYGDDPVSNQNIQYFLDRFYLS
RISIRMLINQHTLIFDPKHIGSIDPNCSVSDVVKDAYDMAKLLCDKYYMA
SPDLEIQEVNATNATQPIHMVYVPSHLYHMLFELFKNAMRATVESHESSL
TLPPIKIMVALGEEDLSIKMSDRGGGVPLRKIERLFSYMYSTAPGYGLPI
SRLYAKYFQGDLQLFSMEGFGTDAVIYLKALSTDSVERLPVYNKSAWRHY
QTIQEAGDWCVPSTEPKNTS
Ligand information
Ligand IDK
InChIInChI=1S/K/q+1
InChIKeyNPYPAHLBTDXSSS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[K+]
FormulaK
NamePOTASSIUM ION
ChEMBLCHEMBL1233793
DrugBankDB01345
ZINC
PDB chain3crk Chain A Residue 3001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3crk Structural and functional insights into the molecular mechanisms responsible for the regulation of pyruvate dehydrogenase kinase 2.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S24 K25 F26 S27 N63 V373 Y374 N375
Binding residue
(residue number reindexed from 1)		S13 K14 F15 S16 N52 V341 Y342 N343
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H247 E251 K254 N255
Catalytic site (residue number reindexed from 1) H229 E233 K236 N237
Enzyme Commision number 2.7.11.2: [pyruvate dehydrogenase (acetyl-transferring)] kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004740 pyruvate dehydrogenase (acetyl-transferring) kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0044877 protein-containing complex binding
Biological 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:0018105 peptidyl-serine 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:0005739 mitochondrion
GO:0005759 mitochondrial matrix
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:3crk, PDBe:3crk, PDBj:3crk
PDBsum3crk
PubMed18387944
UniProtQ64536|PDK2_RAT [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (Gene Name=Pdk2)

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