Structure of PDB 2abj Chain A Binding Site BS01

Receptor Information
>2abj Chain A (length=366) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVGTFKAKDLIVTPATILKEKPDPNNLVFGTVFTDHMLTVEWSSEFGWEK
PHIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRM
YRSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPAFIGTE
PSLGVKKPTKALLFVLLSPVGPYFSSGTFNPVSLWANPKYVRAWKGGTGD
CKMGGNYGSSLFAQCEDVDNGCQQVLWLYGRDHQITEVGTMNLFLYWINE
DGEEELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTAL
EGNRVREMFSSGTACVVCPVSDILYKGETIHIPTMENGPKLASRILSKLT
DIQYGREESDWTIVLS
Ligand information
Ligand IDCBC
InChIInChI=1S/C16H10ClF3N2O4S/c17-10-5-6-12-9(7-10)8-13(26-12)15(23)21-22-27(24,25)14-4-2-1-3-11(14)16(18,19)20/h1-8,22H,(H,21,23)
InChIKeyZLQBZYKAQQWOTK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(F)(F)F)S(=O)(=O)NNC(=O)c2cc3cc(ccc3o2)Cl
ACDLabs 10.04FC(F)(F)c1ccccc1S(=O)(=O)NNC(=O)c3oc2ccc(Cl)cc2c3
CACTVS 3.341FC(F)(F)c1ccccc1[S](=O)(=O)NNC(=O)c2oc3ccc(Cl)cc3c2
FormulaC16 H10 Cl F3 N2 O4 S
NameN'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE
ChEMBLCHEMBL1231666
DrugBankDB07544
ZINCZINC000016051764
PDB chain2abj Chain A Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2abj The design and synthesis of human branched-chain amino acid aminotransferase inhibitors for treatment of neurodegenerative diseases.
Resolution2.2 Å
Binding residue
(original residue number in PDB)
F47 F93 Y159 Y191 K220 Q242 T258 M259 G330 A332 C333
Binding residue
(residue number reindexed from 1)
F29 F75 Y141 Y173 K202 Q224 T240 M241 G312 A314 C315
Annotation score1
Binding affinityMOAD: ic50=0.8uM
BindingDB: IC50=230nM
Enzymatic activity
Catalytic site (original residue number in PDB) K220
Catalytic site (residue number reindexed from 1) K202
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:2abj, PDBe:2abj, PDBj:2abj
PDBsum2abj
PubMed16143519
UniProtP54687|BCAT1_HUMAN Branched-chain-amino-acid aminotransferase, cytosolic (Gene Name=BCAT1)

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