Structure of PDB 8egq Chain A Binding Site BS03

Receptor Information
>8egq 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]
QSAIDVVAEKPSVRLTPTMMLYSGDGSHLLKSGRYLQQELPVRIAHRIKG
FRSLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQL
LDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHL
ALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHV
AARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVD
LIIRISDRGGGIAHKDLDRVMDYHFTTAESGPMHGFGFGLPTSRAYAEYL
GGSLQLQSLQGIGTDVYLRLRHID
Ligand information
Ligand IDWJK
InChIInChI=1S/C23H22N6O/c1-2-18-15-29(23-21(30-18)8-5-13-24-23)14-16-9-11-17(12-10-16)19-6-3-4-7-20(19)22-25-27-28-26-22/h3-13,18H,2,14-15H2,1H3,(H,25,26,27,28)/t18-/m0/s1
InChIKeyFPJQYVJROWEOEU-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1CN(c2c(cccn2)O1)Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
ACDLabs 12.01CCC1CN(Cc2ccc(cc2)c2ccccc2c2nnn[NH]2)c2ncccc2O1
OpenEye OEToolkits 2.0.7CC[C@H]1CN(c2c(cccn2)O1)Cc3ccc(cc3)c4ccccc4c5[nH]nnn5
CACTVS 3.385CC[CH]1CN(Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)c5ncccc5O1
CACTVS 3.385CC[C@H]1CN(Cc2ccc(cc2)c3ccccc3c4[nH]nnn4)c5ncccc5O1
FormulaC23 H22 N6 O
Name(2S)-2-ethyl-4-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine
ChEMBL
DrugBank
ZINC
PDB chain8egq Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8egq Structural studies identify angiotensin II receptor blocker-like compounds as branched-chain ketoacid dehydrogenase kinase inhibitors.
Resolution1.955 Å
Binding residue
(original residue number in PDB)		R39 M45 R71 G169 M172 L173 I235 L350
Binding residue
(residue number reindexed from 1)		R14 M20 R43 G141 M144 L145 I207 L300
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:8egq, PDBe:8egq, PDBj:8egq
PDBsum8egq
PubMed36717078
UniProtQ00972|BCKD_RAT Branched-chain alpha-ketoacid dehydrogenase kinase (Gene Name=Bckdk)

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