Structure of PDB 7nwa Chain A Binding Site BS03

Receptor Information
>7nwa 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 IDUTT
InChIInChI=1S/C17H14ClF2N5O/c1-2-3-10-6-15(26)25-17(23-10)11(7-21)16(24-25)22-8-12-13(19)4-9(18)5-14(12)20/h4-6,23H,2-3,8H2,1H3,(H,22,24)
InChIKeySFUVDTPAOHEGCQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC1=CC(=O)n2c(c(c(n2)NCc3c(cc(cc3F)Cl)F)C#N)N1
CACTVS 3.385CCCC1=CC(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2N1
FormulaC17 H14 Cl F2 N5 O
Name2-[[4-chloranyl-2,6-bis(fluoranyl)phenyl]methylamino]-7-oxidanylidene-5-propyl-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile;
2-[[4-chloranyl-2,6-bis(fluoranyl)phenyl]methylamino]-7-oxidanylidene-5-propyl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
ChEMBLCHEMBL3617078
DrugBank
ZINCZINC000473249053
PDB chain7nwa 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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PDB7nwa BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		G174 V175
Binding residue
(residue number reindexed from 1)		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:7nwa, PDBe:7nwa, PDBj:7nwa
PDBsum7nwa
PubMed36261130
UniProtP54687|BCAT1_HUMAN Branched-chain-amino-acid aminotransferase, cytosolic (Gene Name=BCAT1)

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