Structure of PDB 6tn0 Chain AAA Binding Site BS02

Receptor Information
>6tn0 Chain AAA (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSAPKYIEHFSKFSPSPLSMKQFLDFGSACEKTSFTFLRQELPVRLANIM
KEINLLPDRVLSTPSVQLVQSWYVQSLLDIMEFLDKDPEDHRTLSQFTDA
LVTIRNRHNDVVPTMAQGVLEYKDTYGDDPVSNQNIQYFLDRFYLSRISI
RMLINQHTLIFDKHIGSIDPNCNVSEVVKDAYDMAKLLCDKYYMASPDLE
IQEINAANSKQPIHMVYVPSHLYHMLFELFKNAMRATVESHESSLILPPI
KVMVALGEEDLSIKMSDRGGGVPLRKIERLFSYMYSTAPPLAGYGLPISR
LYAKYFQGDLQLFSMEGFGTDAVIYLKALSTDSVERLPVYN
Ligand information
Ligand IDNLZ
InChIInChI=1S/C7H7NO3/c8-7(11)5-2-1-4(9)3-6(5)10/h1-3,9-10H,(H2,8,11)
InChIKeyIIUJCQYKTGNRHH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)c1ccc(O)cc1O
OpenEye OEToolkits 2.0.7c1cc(c(cc1O)O)C(=O)N
FormulaC7 H7 N O3
Name2,4-bis(oxidanyl)benzamide
ChEMBL
DrugBank
ZINCZINC000001690428
PDB chain6tn0 Chain AAA Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tn0 Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Resolution1.905 Å
Binding residue
(original residue number in PDB)		N247 D282 V287 T346
Binding residue
(residue number reindexed from 1)		N232 D267 V272 T320
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H239 E243 K246 N247
Catalytic site (residue number reindexed from 1) H224 E228 K231 N232
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:6tn0, PDBe:6tn0, PDBj:6tn0
PDBsum6tn0
PubMed
UniProtQ15119|PDK2_HUMAN [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (Gene Name=PDK2)

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