Structure of PDB 2zdy Chain B Binding Site BS01

Receptor Information
>2zdy Chain B (length=354) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PREVEHFSRYSPSPLSMKQLLDFGSENACERTSFAFLRQELPVRLANILK
EIDILPTQLVNTSSVQLVKSWYIQSLMDLVEFHEKSPDDQKALSDFVDTL
IKVRNRHHNVVPTMAQGIIEYKDACTVDPVTNQNLQYFLDRFYMNRISTR
MLMNQHILIFSTGNPSHIGSIDPNCDVVAVVQDAFECSRMLCDQYYLSSP
ELKLTQVNGKFPDQPIHIVYVPSHLHHMLFELFKNAMRATVEHQENQPSL
TPIEVIVVLGKEDLTIKISDRGGGVPLRIIDRLFSYTYSTGFGYGLPISR
LYAKYFQGDLNLYSLSGYGTDAIIYLKALSSESIEKLPVFNKSAFKHYDD
WCIP
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain2zdy Chain B Residue 1500 [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]
PDB2zdy Inhibitor-bound structures of human pyruvate dehydrogenase kinase 4.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		E254 N258
Binding residue
(residue number reindexed from 1)		E231 N235
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H250 E254 K257 N258
Catalytic site (residue number reindexed from 1) H227 E231 K234 N235
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:0006885 regulation of pH
GO:0008286 insulin receptor signaling pathway
GO:0009267 cellular response to starvation
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:0042304 regulation of fatty acid biosynthetic process
GO:0042593 glucose homeostasis
GO:0042594 response to starvation
GO:0045124 regulation of bone resorption
GO:0046320 regulation of fatty acid oxidation
GO:0071398 cellular response to fatty acid
GO:0072593 reactive oxygen species metabolic process
GO:2000811 negative regulation of anoikis
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2zdy, PDBe:2zdy, PDBj:2zdy
PDBsum2zdy
PubMed21904029
UniProtQ16654|PDK4_HUMAN [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (Gene Name=PDK4)

[Back to BioLiP]