Structure of PDB 7nwb Chain B Binding Site BS01

Receptor Information
>7nwb Chain B (length=364) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGTFKAKDLIVTPATILKEKPDPNNLVFGTVFTDHMLTVEWSSEFGWEKP
HIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRMY
RSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPTFIGTEP
SLGVKKPTKALLFVLLSPVGPYFSSTFNPVSLWANPKYVRAWKGGTGDCK
MGGNYGSSLFAQCEAVDNGCQQVLWLYGEDHQITEVGTMNLFLYWINEDG
EEELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALEG
NRVREMFGSGTACVVCPVSDILYKGETIHIPTMENGPKLASRILSKLTDI
QYGREERDWTIVLS
Ligand information
Ligand IDUTK
InChIInChI=1S/C19H11F4N3O3/c1-10-4-2-3-5-14(10)29-15-7-13(12(20)6-11(15)9-24)26-17(27)8-16(19(21,22)23)25-18(26)28/h2-8H,1H3,(H,25,28)
InChIKeyQAJPTKHORNTZSQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F)c(F)cc2C#N
OpenEye OEToolkits 2.0.7Cc1ccccc1Oc2cc(c(cc2C#N)F)N3C(=O)C=C(NC3=O)C(F)(F)F
FormulaC19 H11 F4 N3 O3
Name4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile;
4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
ChEMBLCHEMBL5220817
DrugBank
ZINC
PDB chain7nwb 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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PDB7nwb BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
Resolution2.64 Å
Binding residue
(original residue number in PDB)		Y90 G174 V175
Binding residue
(residue number reindexed from 1)		Y69 G153 V154
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:7nwb, PDBe:7nwb, PDBj:7nwb
PDBsum7nwb
PubMed36261130
UniProtP54687|BCAT1_HUMAN Branched-chain-amino-acid aminotransferase, cytosolic (Gene Name=BCAT1)

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