Structure of PDB 2abj Chain A Binding Site BS01
Receptor Information
>2abj Chain A (length=366) Species:
9606
(Homo sapiens) [
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VVGTFKAKDLIVTPATILKEKPDPNNLVFGTVFTDHMLTVEWSSEFGWEK
PHIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRM
YRSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPAFIGTE
PSLGVKKPTKALLFVLLSPVGPYFSSGTFNPVSLWANPKYVRAWKGGTGD
CKMGGNYGSSLFAQCEDVDNGCQQVLWLYGRDHQITEVGTMNLFLYWINE
DGEEELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTAL
EGNRVREMFSSGTACVVCPVSDILYKGETIHIPTMENGPKLASRILSKLT
DIQYGREESDWTIVLS
Ligand information
Ligand ID
CBC
InChI
InChI=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)
InChIKey
ZLQBZYKAQQWOTK-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1ccc(c(c1)C(F)(F)F)S(=O)(=O)NNC(=O)c2cc3cc(ccc3o2)Cl
ACDLabs 10.04
FC(F)(F)c1ccccc1S(=O)(=O)NNC(=O)c3oc2ccc(Cl)cc2c3
CACTVS 3.341
FC(F)(F)c1ccccc1[S](=O)(=O)NNC(=O)c2oc3ccc(Cl)cc3c2
Formula
C16 H10 Cl F3 N2 O4 S
Name
N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE
ChEMBL
CHEMBL1231666
DrugBank
DB07544
ZINC
ZINC000016051764
PDB chain
2abj Chain A Residue 1401 [
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Receptor-Ligand Complex Structure
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PDB
2abj
The design and synthesis of human branched-chain amino acid aminotransferase inhibitors for treatment of neurodegenerative diseases.
Resolution
2.2 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 score
1
Binding affinity
MOAD
: 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
PDBsum
2abj
PubMed
16143519
UniProt
P54687
|BCAT1_HUMAN Branched-chain-amino-acid aminotransferase, cytosolic (Gene Name=BCAT1)
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