Structure of PDB 7nxn Chain B Binding Site BS01

Receptor Information
>7nxn Chain B (length=362) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVGTFKAKDLIVTPATILKEKPDPNNLVFGTVFTDHMLTVEWSSEFGWEK
PHIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRM
YRSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPTFIGTE
PSLGVKKPTKALLFVLLSPVGPYFFNPVSLWANPKYVRAWKGGTGDCKMG
GNYGSSLFAQCEAVDNGCQQVLWLYGEDHQITEVGTMNLFLYWINEDGEE
ELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALEGNR
VREMFGSGTACVVCPVSDILYKGETIHIPTMENGPKLASRILSKLTDIQY
GREERDWTIVLS
Ligand information
Ligand IDUU2
InChIInChI=1S/C25H16F3N3O3/c1-15-7-5-6-10-20(15)34-21-12-19(18(26)11-16(21)14-29)31-23(32)13-22(30-24(31)33)25(27,28)17-8-3-2-4-9-17/h2-13H,1H3,(H,30,33)
InChIKeyNQBGDOBAZUTXGR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)c4ccccc4)c(F)cc2C#N
OpenEye OEToolkits 2.0.7Cc1ccccc1Oc2cc(c(cc2C#N)F)N3C(=O)C=C(NC3=O)C(c4ccccc4)(F)F
FormulaC25 H16 F3 N3 O3
Name4-[6-[bis(fluoranyl)-phenyl-methyl]-2,4-bis(oxidanylidene)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile;
4-[6-[bis(fluoranyl)-phenyl-methyl]-2,4-bis(oxidanylidene)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
ChEMBL
DrugBank
ZINC
PDB chain7nxn 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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PDB7nxn BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y90 G174 V175
Binding residue
(residue number reindexed from 1)		Y70 G154 V155
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:7nxn, PDBe:7nxn, PDBj:7nxn
PDBsum7nxn
PubMed36261130
UniProtP54687|BCAT1_HUMAN Branched-chain-amino-acid aminotransferase, cytosolic (Gene Name=BCAT1)

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