Structure of PDB 8f4q Chain A Binding Site BS02

Receptor Information
>8f4q Chain A (length=319) Species: 10114 (Rattus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQSAIDVVAEKPSVRLTPTMMLYSGDGSHLLKSGRYLQQELPVRIAHRIK
GFRSLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQ
LLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHH
LALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGH
VAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDV
DLIIRISDRGGGIAHKDLDRVMDYHFTTAEFGFGLPTSRAYAEYLGGSLQ
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 chain8f4q 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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PDB8f4q Discovery of branched-chain ketoacid dehydrogenase kinase (BDK) inhibitors acting as stabilizers or destabilizers
Resolution2.151 Å
Binding residue
(original residue number in PDB)		L68 I72 Y99 L128 L129 H132 R167 I170 R171
Binding residue
(residue number reindexed from 1)		L41 I45 Y72 L101 L102 H105 R140 I143 R144
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: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:0006550 isoleucine catabolic process
GO:0006552 L-leucine catabolic process
GO:0006574 valine catabolic process
GO:0007283 spermatogenesis
GO:0008610 lipid biosynthetic process
GO:0009083 branched-chain amino acid catabolic process
GO:0010906 regulation of glucose metabolic process
GO:0016310 phosphorylation
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:8f4q, PDBe:8f4q, PDBj:8f4q
PDBsum8f4q
PubMed
UniProtQ00972|BCKD_RAT Branched-chain alpha-ketoacid dehydrogenase kinase (Gene Name=Bckdk)

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