Structure of PDB 7ntr Chain A Binding Site BS01

Receptor Information
>7ntr Chain A (length=362) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGTFKAKDLIVTPATILKEKPDPNNLVFGTVFTDHMLTVEWSSEFGWEKP
HIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRMY
RSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPTFIGTEP
SLGVKKPTKALLFVLLSPVGPYFSFNPVSLWANPKYVRAWKGGTGDCKMG
GNYGSSLFAQCEAVDNGCQQVLWLYGEDHQITEVGTMNLFLYWINEDGEE
ELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALEGNR
VREMFGSGTACVVCPVSDILYKGETIHIPTMENGPKLASRILSKLTDIQY
GREERDWTIVLS
Ligand information
Ligand IDHCI
InChIInChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChIKeyXMIIGOLPHOKFCH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CCc1ccccc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCC(=O)O
CACTVS 3.370OC(=O)CCc1ccccc1
FormulaC9 H10 O2
NameHYDROCINNAMIC ACID;
3PP;
3-PHENYLPROPIONIC ACID
ChEMBLCHEMBL851
DrugBankDB02024
ZINCZINC000000154564
PDB chain7ntr 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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PDB7ntr BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		F49 T260 G332 T333 A334
Binding residue
(residue number reindexed from 1)		F28 T236 G308 T309 A310
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:7ntr, PDBe:7ntr, PDBj:7ntr
PDBsum7ntr
PubMed36261130
UniProtP54687|BCAT1_HUMAN Branched-chain-amino-acid aminotransferase, cytosolic (Gene Name=BCAT1)

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