Structure of PDB 7eat Chain B Binding Site BS01

Receptor Information
>7eat Chain B (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPREVEHFSRYSPSPLSMKQLLDFGSCERTSFAFLRQELPVRLANILKEI
DILPTQLVNTSSVQLVKSWYIQSLMDLVEFHEKSPDDQKALSDFVDTLIK
VRNRHHNVVPTMAQGIIEYKDTNQNLQYFLDRFYMNRISTRMLMNQHILI
FSDSQTGNPSHIGSIDPNCDVVAVVQDAFECSRMLCDQYYLSSPELKLTQ
VNGKFPDQPIHIVYVPSHLHHMLFELFKNAMRATVEHQENQPSLTPIEVI
VVLGKEDLTIKISDRGGGVPLRIIDRLFSYTGYGLPISRLYAKYFQGDLN
LYSLSGYGTDAIIYLKALSSESIEKLPVFNKSAFKHY
Ligand information
Ligand IDW6P
InChIInChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)
InChIKeyJYGFTBXVXVMTGB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1Cc2ccccc2N1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(=O)N2
ACDLabs 12.01C2(=O)Cc1c(cccc1)N2
FormulaC8 H7 N O
Name1,3-dihydro-2H-indol-2-one
ChEMBLCHEMBL40823
DrugBank
ZINCZINC000002020050
PDB chain7eat Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7eat Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N258 A262 D293 L334 L350 T358
Binding residue
(residue number reindexed from 1)		N229 A233 D264 L285 L301 T309
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
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7eat, PDBe:7eat, PDBj:7eat
PDBsum7eat
PubMed34274549
UniProtQ16654|PDK4_HUMAN [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (Gene Name=PDK4)

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