Structure of PDB 4e00 Chain A Binding Site BS02

Receptor Information
>4e00 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]
RLTPTMMLYSGRSQDGSHLLKSGRYLQQELPVRIAHRIKGFRSLPFIIGC
NPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTL
LAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFV
GIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMP
LDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGG
GIAHKDLDRVMDYHFTTAGFGFGLPTSRAYAEYLGGSLQLQSLQGIGTDV
YLRLRHID
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 chain4e00 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4e00 Crystal structure of branched-chain alpha-ketoacid dehydrogenase kinase/3,6-dichlorobenzo[b]thiophene-2-carboxylic acid complex with ADP
Resolution2.15 Å
Binding residue
(original residue number in PDB)		I72 Y99 V125 L128 L129 H132 R167 I170 R171
Binding residue
(residue number reindexed from 1)		I34 Y61 V87 L90 L91 H94 R129 I132 R133
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y241 E245 K248 N249
Catalytic site (residue number reindexed from 1) Y203 E207 K210 N211
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:4e00, PDBe:4e00, PDBj:4e00
PDBsum4e00
PubMed
UniProtQ00972|BCKD_RAT Branched-chain alpha-ketoacid dehydrogenase kinase (Gene Name=Bckdk)

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