Structure of PDB 8f5f Chain B Binding Site BS02

Receptor Information
>8f5f Chain B (length=318) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFYNQSAIDAAAEKPSVRLTPTMMLYGSHLLKSARYLQQELPVRIAHRIK
GFRCLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQ
LLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHH
LALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGH
VAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDV
DLIIRISDRGGGIAHKDLDRVMDYHFTTAFGFGLPTSRAYAEYLGGSLQL
QSLQGIGTDVYLRLRHID
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 chain8f5f Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8f5f Small molecule branched-chain ketoacid dehydrogenase kinase (BDK) inhibitors with opposing effects on BDK protein levels.
Resolution3.149 Å
Binding residue
(original residue number in PDB)		E245 N249
Binding residue
(residue number reindexed from 1)		E218 N222
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
2.7.11.4: [3-methyl-2-oxobutanoate dehydrogenase (acetyl-transferring)] kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004722 protein serine/threonine phosphatase activity
GO:0004740 pyruvate dehydrogenase (acetyl-transferring) kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
GO:0047323 [3-methyl-2-oxobutanoate dehydrogenase (acetyl-transferring)] kinase activity
GO:0106310 protein serine kinase activity
Biological Process
GO:0008610 lipid biosynthetic process
GO:0009063 amino acid catabolic process
GO:0009083 branched-chain amino acid catabolic process
GO:0010906 regulation of glucose metabolic process
GO:0016310 phosphorylation
GO:0045763 negative regulation of cellular amino acid metabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0045252 oxoglutarate dehydrogenase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8f5f, PDBe:8f5f, PDBj:8f5f
PDBsum8f5f
PubMed37558654
UniProtO14874|BCKD_HUMAN Branched-chain alpha-ketoacid dehydrogenase kinase (Gene Name=BCKDK)

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