Structure of PDB 7nwe Chain A Binding Site BS01

Receptor Information
>7nwe Chain A (length=365) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGTFKAKDLIVTPATILKEKPDPNNLVFGTVFTDHMLTVEWSSEFGWEKP
HIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRMY
RSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPTFIGTEP
SLGVKKPTKALLFVLLSPVGPYFSSGTFNPVSLWANPKYVRAWKGGTGDC
KMGGNYGSSLFAQCEAVDNGCQQVLWLYGEDHQITEVGTMNLFLYWINED
GEEELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALE
GNRVREMFGSGTACVVCPVSDILYKGETIHIPTMENGPKLASRILSKLTD
IQYGREERDWTIVLS
Ligand information
Ligand IDUTE
InChIInChI=1S/C20H14F3N3O3/c1-11-5-3-4-6-15(11)29-16-8-14(12(2)7-13(16)10-24)26-18(27)9-17(20(21,22)23)25-19(26)28/h3-9H,1-2H3,(H,25,28)
InChIKeyXSDNYWMZDXTSBT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F)c(C)cc2C#N
OpenEye OEToolkits 2.0.7Cc1ccccc1Oc2cc(c(cc2C#N)C)N3C(=O)C=C(NC3=O)C(F)(F)F
FormulaC20 H14 F3 N3 O3
Name4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile;
4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile
ChEMBLCHEMBL5220488
DrugBank
ZINC
PDB chain7nwe Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7nwe BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
Resolution2.54 Å
Binding residue
(original residue number in PDB)		F49 F95 Y161 Y193 Q234 Q244 T260 A334
Binding residue
(residue number reindexed from 1)		F28 F74 Y140 Y172 Q213 Q223 T239 A313
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:7nwe, PDBe:7nwe, PDBj:7nwe
PDBsum7nwe
PubMed36261130
UniProtP54687|BCAT1_HUMAN Branched-chain-amino-acid aminotransferase, cytosolic (Gene Name=BCAT1)

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