Structure of PDB 4e01 Chain A Binding Site BS01

Receptor Information
>4e01 Chain A (length=308) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTPTMMLYSGRSQDGSHLLKSGRYLQQELPVRIAHRIKGFRSLPFIIGCN
PTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLL
AEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVG
IICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPL
DYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGG
IAHKDLDRVMDYHFTTAGFGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVY
LRLRHIDG
Ligand information
Ligand ID0F1
InChIInChI=1S/C9H4Cl2O2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)
InChIKeyAAHPIJMQJAZYTM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)c1sc2cc(Cl)ccc2c1Cl
ACDLabs 12.01O=C(O)c2sc1cc(Cl)ccc1c2Cl
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)sc(c2Cl)C(=O)O
FormulaC9 H4 Cl2 O2 S
Name3,6-dichloro-1-benzothiophene-2-carboxylic acid
ChEMBLCHEMBL1448105
DrugBank
ZINCZINC000000176157
PDB chain4e01 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4e01 Structures of branched-chain alpha-ketoacid dehydrogenase kinase-inhibitor complexes
Resolution1.97 Å
Binding residue
(original residue number in PDB)		Y99 V125 L128 L129 H132 R167 I170 R171
Binding residue
(residue number reindexed from 1)		Y60 V86 L89 L90 H93 R128 I131 R132
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y241 E245 K248 N249
Catalytic site (residue number reindexed from 1) Y202 E206 K209 N210
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:4e01, PDBe:4e01, PDBj:4e01
PDBsum4e01
PubMed
UniProtQ00972|BCKD_RAT Branched-chain alpha-ketoacid dehydrogenase kinase (Gene Name=Bckdk)

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