Structure of PDB 8egu Chain A Binding Site BS02

Receptor Information
>8egu Chain A (length=324) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQSAIDVVAEKPSVRLTPTMMLYSGDGSHLLKSGRYLQQELPVRIAHRIK
GFRSLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQ
LLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHH
LALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGH
VAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDV
DLIIRISDRGGGIAHKDLDRVMDYHFTTAEGPMHGFGFGLPTSRAYAEYL
GGSLQLQSLQGIGTDVYLRLRHID
Ligand information
Ligand IDU35
InChIInChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
InChIKeyACWBQPMHZXGDFX-QFIPXVFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O
OpenEye OEToolkits 2.0.7CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)C(C(C)C)C(=O)O
CACTVS 3.385CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[CH](C(C)C)C(O)=O
OpenEye OEToolkits 2.0.7CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(=O)O
FormulaC24 H29 N5 O3
Name(2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;
(2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;
Diovan;
Tareg;
Provas;
Exforge;
N-(p-(o-1H-Tetrazol-5-ylphenyl)benzyl)-N-valeryl-L-valine
ChEMBLCHEMBL1069
DrugBankDB00177
ZINCZINC000003875259
PDB chain8egu 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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PDB8egu Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors.
Resolution1.923 Å
Binding residue
(original residue number in PDB)		L98 Y99 V125 L128 R167 I170 R171 G331
Binding residue
(residue number reindexed from 1)		L71 Y72 V98 L101 R140 I143 R144 G281
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:8egu, PDBe:8egu, PDBj:8egu
PDBsum8egu
PubMed36717078
UniProtQ00972|BCKD_RAT Branched-chain alpha-ketoacid dehydrogenase kinase (Gene Name=Bckdk)

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