Structure of PDB 8f5j Chain A Binding Site BS02

Receptor Information
>8f5j Chain A (length=319) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSAIDAAAEKPSVRLTPTMMLYDGSHLLKSARYLQQELPVRIAHRIKGFR
CLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLD
DHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLAL
HEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAA
RFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLI
IRISDRGGGIAHKDLDRVMDYHFTTAPMHGFGFGLPTSRAYAEYLGGSLQ
LQSLQGIGTDVYLRLRHID
Ligand information
Ligand IDXER
InChIInChI=1S/C7H2ClFO2S2/c8-4-5-2(1-3(9)13-5)12-6(4)7(10)11/h1H,(H,10,11)
InChIKeyUXMBSHHPPVOPJU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1cc2sc(c(Cl)c2s1)C(=O)O
CACTVS 3.385OC(=O)c1sc2cc(F)sc2c1Cl
OpenEye OEToolkits 2.0.7c1c2c(c(c(s2)C(=O)O)Cl)sc1F
FormulaC7 H2 Cl F O2 S2
Name3-chloro-5-fluorothieno[3,2-b]thiophene-2-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8f5j Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8f5j Small molecule branched-chain ketoacid dehydrogenase kinase (BDK) inhibitors with opposing effects on BDK protein levels.
Resolution2.545 Å
Binding residue
(original residue number in PDB)		Y99 L128 L129 H132 R167 I170 R171
Binding residue
(residue number reindexed from 1)		Y69 L98 L99 H102 R137 I140 R141
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:8f5j, PDBe:8f5j, PDBj:8f5j
PDBsum8f5j
PubMed37558654
UniProtO14874|BCKD_HUMAN Branched-chain alpha-ketoacid dehydrogenase kinase (Gene Name=BCKDK)

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