Structure of PDB 3vad Chain A Binding Site BS03

Receptor Information
>3vad Chain A (length=310) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRLTPTMMLYSGRSQDGSHLLKSGRYLQQELPVRIAHRIKGFRSLPFIIG
CNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVT
LLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGFRMLATHHLALHEDKPDF
VGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPM
PLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRG
GGIAHKDLDRVMDYHFTTAHGFGFGLPTSRAYAEYLGGSLQLQSLQGIGT
DVYLRLRHID
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 chain3vad Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vad Crystal structure of I170F mutant branched-chain alpha-ketoacid dehydrogenase kinase in complex with 3,6-dichlorobenzo[b]thiophene-2-carboxylic acid
Resolution2.602 Å
Binding residue
(original residue number in PDB)		R71 I72 R75 Y99 H132 S166 R167 F170
Binding residue
(residue number reindexed from 1)		R34 I35 R38 Y62 H95 S129 R130 F133
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y241 E245 K248 N249
Catalytic site (residue number reindexed from 1) Y204 E208 K211 N212
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:3vad, PDBe:3vad, PDBj:3vad
PDBsum3vad
PubMed
UniProtQ00972|BCKD_RAT Branched-chain alpha-ketoacid dehydrogenase kinase (Gene Name=Bckdk)

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