Structure of PDB 7nya Chain A Binding Site BS03

Receptor Information
>7nya Chain A (length=364) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTFKAKDLIVTPATILKEKPDPNNLVFGTVFTDHMLTVEWSSEFGWEKPH
IKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRMYR
SAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPTFIGTEPS
LGVKKPTKALLFVLLSPVGPYFSSGTFNPVSLWANPKYVRAWKGGTGDCK
MGGNYGSSLFAQCEAVDNGCQQVLWLYGEDHQITEVGTMNLFLYWINEDG
EEELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALEG
NRVREMFGSGTACVVCPVSDILYKGETIHIPTMENGPKLASRILSKLTDI
QYGREERDWTIVLS
Ligand information
Ligand IDUUZ
InChIInChI=1S/C22H14ClF3N2O3/c1-12-6-2-5-9-16(12)31-17-10-15(13-7-3-4-8-14(13)20(17)23)28-19(29)11-18(22(24,25)26)27-21(28)30/h2-10H,11H2,1H3
InChIKeyPRDYNMSOAPXRSB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccccc1Oc2cc(c3ccccc3c2Cl)N4C(=O)CC(=NC4=O)C(F)(F)F
CACTVS 3.385Cc1ccccc1Oc2cc(N3C(=O)CC(=NC3=O)C(F)(F)F)c4ccccc4c2Cl
FormulaC22 H14 Cl F3 N2 O3
Name3-[4-chloranyl-3-(2-methylphenoxy)naphthalen-1-yl]-6-(trifluoromethyl)-5~{H}-pyrimidine-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain7nya Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7nya BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Y90 G174 V175
Binding residue
(residue number reindexed from 1)		Y68 G152 V153
Annotation score1
Enzymatic activity
Enzyme Commision number 2.6.1.42: branched-chain-amino-acid transaminase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004084 branched-chain-amino-acid transaminase activity
GO:0008483 transaminase activity
GO:0052654 L-leucine-2-oxoglutarate transaminase activity
GO:0052655 L-valine-2-oxoglutarate transaminase activity
GO:0052656 L-isoleucine-2-oxoglutarate transaminase activity
Biological Process
GO:0000082 G1/S transition of mitotic cell cycle
GO:0006629 lipid metabolic process
GO:0008652 amino acid biosynthetic process
GO:0009081 branched-chain amino acid metabolic process
GO:0009082 branched-chain amino acid biosynthetic process
GO:0009098 L-leucine biosynthetic process
GO:0009099 L-valine biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7nya, PDBe:7nya, PDBj:7nya
PDBsum7nya
PubMed36261130
UniProtP54687|BCAT1_HUMAN Branched-chain-amino-acid aminotransferase, cytosolic (Gene Name=BCAT1)

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