Structure of PDB 3tz2 Chain A Binding Site BS01

Receptor Information
>3tz2 Chain A (length=301) 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
GIAHKDLDRVMDYGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHI
D
Ligand information
Ligand IDCLT
InChIInChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKeyOBKXEAXTFZPCHS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CCCc1ccccc1
ACDLabs 10.04O=C(O)CCCc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCC(=O)O
FormulaC10 H12 O2
Name4-PHENYL-BUTANOIC ACID;
GAMMA-PHENYL-BUTYRIC ACID
ChEMBLCHEMBL1469
DrugBankDB06819
ZINCZINC000000056568
PDB chain3tz2 Chain A Residue 389 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tz2 Structure-based design and mechanisms of allosteric inhibitors for mitochondrial branched-chain alpha-ketoacid dehydrogenase kinase.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		L68 Y99 L128 L129 H132 R167 I170 R171
Binding residue
(residue number reindexed from 1)		L30 Y61 L90 L91 H94 R129 I132 R133
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.24,Kd=5.7uM
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:3tz2, PDBe:3tz2, PDBj:3tz2
PDBsum3tz2
PubMed23716694
UniProtQ00972|BCKD_RAT Branched-chain alpha-ketoacid dehydrogenase kinase (Gene Name=Bckdk)

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