Structure of PDB 7nwc Chain B Binding Site BS01

Receptor Information
>7nwc Chain B (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 IDUTQ
InChIInChI=1S/C13H10ClF3N2O4/c1-22-8-4-9(23-2)7(3-6(8)14)19-11(20)5-10(13(15,16)17)18-12(19)21/h3-5H,1-2H3,(H,18,21)
InChIKeyGGXGVBQCYFQKID-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(c(cc1N2C(=O)C=C(NC2=O)C(F)(F)F)Cl)OC
CACTVS 3.385COc1cc(OC)c(cc1Cl)N2C(=O)NC(=CC2=O)C(F)(F)F
FormulaC13 H10 Cl F3 N2 O4
Name3-(5-chloranyl-2,4-dimethoxy-phenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;
3-(5-chloranyl-2,4-dimethoxy-phenyl)-6-(trifluoromethyl)-1~{H}-pyrimidine-2,4-dione
ChEMBLCHEMBL5219727
DrugBank
ZINC
PDB chain7nwc 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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PDB7nwc BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		F49 Q244 T260 A334
Binding residue
(residue number reindexed from 1)		F28 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:7nwc, PDBe:7nwc, PDBj:7nwc
PDBsum7nwc
PubMed36261130
UniProtP54687|BCAT1_HUMAN Branched-chain-amino-acid aminotransferase, cytosolic (Gene Name=BCAT1)

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