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Structure of PDB 2abj Chain D Binding Site BS01

Receptor Information

>2abj Chain D (length=359) Species: 9606 (Homo sapiens)

VVGTFKAKDLIVTPATILKEKPDPNNLVFGTVFTDHMLTVEWSSEFGWEK
PHIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRM
YRSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPAFIGTE
PSLGVKKPTKALLFVLLSPVGPFNPVSLWANPKYVRAWKGGTGDCKMGGN
YGSSLFAQCEDVDNGCQQVLWLYGRDHQITEVGTMNLFLYWINEDGEEEL
ATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALEGNRVR
EMFSSGTACVVCPVSDILYKGETIHIPTMENGPKLASRILSKLTDIQYGR
EESDWTIVL

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:
  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 D Residue 2401

Receptor-Ligand Complex Structure

Structure summary

• 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 K220 Q242 T258 M259 G330 A332 C333
• Binding residue (residue number reindexed from 1): F29 F75 Y141 K196 Q218 T234 M235 G306 A308 C309
• 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): K196
• 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

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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