Structure of PDB 8egd Chain A Binding Site BS04

Receptor Information
>8egd Chain A (length=325) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQSAIDVVAEKPSVRLTPTMMLYSGRSHLLKSGRYLQQELPVRIAHRIKG
FRSLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQL
LDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHL
ALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHV
AARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVD
LIIRISDRGGGIAHKDLDRVMDYHFTTAFGFGLPTSRAYAEYLGGSLQLQ
SLQGIGTDVYLRLRHIDGREESFRI
Ligand information
Ligand IDWIH
InChIInChI=1S/C8H8N4O/c1-13-7-4-2-6(3-5-7)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)
InChIKeyKZGGHPBTKGLWQL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		COc1ccc(cc1)c2[nH]nnn2
ACDLabs 12.01COc1ccc(cc1)c1nnn[NH]1
FormulaC8 H8 N4 O
Name5-(4-methoxyphenyl)-1H-tetrazole
ChEMBLCHEMBL43186
DrugBank
ZINCZINC000012360023
PDB chain8egd Chain A Residue 408 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8egd Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors.
Resolution2.047 Å
Binding residue
(original residue number in PDB)		Y99 L106 L128 L129 H132 R167 I170 R171
Binding residue
(residue number reindexed from 1)		Y71 L78 L100 L101 H104 R139 I142 R143
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:8egd, PDBe:8egd, PDBj:8egd
PDBsum8egd
PubMed36717078
UniProtQ00972|BCKD_RAT Branched-chain alpha-ketoacid dehydrogenase kinase (Gene Name=Bckdk)

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