Structure of PDB 2q8h Chain A Binding Site BS01

Receptor Information
>2q8h Chain A (length=365) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVPGQVDFYARFSPSPLSMKQFLDFGSCEKTSFMFLRQELPVRLANIMKE
ISLLPDNLLRTPSVQLVQSWYIQSLQELLDFKDKSAEDAKAIYDFTDTVI
RIRNRHNDVIPTMAQGVIEYKESFDPVTSQNVQYFLDRFYMSRISIRMLL
NQHSLLFGHIGSINPNCNVLEVIKDGYENARRLCDLYYINSPELELEELN
AKSPGQPIQVVYVPSHLYHMVFELFKNAMRATMEHHANRGVYPPIQVHVT
LGNEDLTVKMSDRGGGVPLRKIDRLFNYMYSTAPRPRVETSRAVPLAGFG
YGLPISRLYAQYFQGDLKLYSLEGYGTDAVIYIKALSTDSIERLPVYNKA
AWKHYNTNADDWCVP
Ligand information
Ligand IDTF4
InChIInChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
InChIKeyJXTHNDFMNIQAHM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04ClC(Cl)C(=O)O
OpenEye OEToolkits 1.5.0C(C(=O)O)(Cl)Cl
CACTVS 3.341OC(=O)C(Cl)Cl
FormulaC2 H2 Cl2 O2
NameDICHLORO-ACETIC ACID
ChEMBLCHEMBL13960
DrugBankDB08809
ZINCZINC000003830689
PDB chain2q8h Chain A Residue 438 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2q8h Distinct Structural Mechanisms for Inhibition of Pyruvate Dehydrogenase Kinase Isoforms by AZD7545, Dichloroacetate, and Radicicol.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y114 R188 I191
Binding residue
(residue number reindexed from 1)		Y71 R143 I146
Annotation score1
Binding affinityMOAD: Ki=1mM
PDBbind-CN: -logKd/Ki=3.00,Kd=1mM
BindingDB: IC50=5100000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H275 E279 K282 N283
Catalytic site (residue number reindexed from 1) H219 E223 K226 N227
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
Biological Process
GO:0006006 glucose metabolic process
GO:0008283 cell population proliferation
GO:0008631 intrinsic apoptotic signaling pathway in response to oxidative stress
GO:0010510 regulation of acetyl-CoA biosynthetic process from pyruvate
GO:0010906 regulation of glucose metabolic process
GO:0016310 phosphorylation
GO:0097411 hypoxia-inducible factor-1alpha signaling pathway
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:2q8h, PDBe:2q8h, PDBj:2q8h
PDBsum2q8h
PubMed17683942
UniProtQ15118|PDK1_HUMAN [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (Gene Name=PDK1)

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