Structure of PDB 6dna Chain C Binding Site BS01

Receptor Information
>6dna Chain C (length=391) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QAQPVLVFKLTADFREDPDPRKVNLGVGAYRTDDCHPWVLPVVKKVEQKI
ANDNSLNHEYLPILGLAEFRSCASRLALGDDSPALKEKRVGGVQSLGGAG
ALRIGADFLARWYNGTNNKNTPVYVSSPTWENHNAVFSAAGFKDIRSYRY
WDAEKRGLDLQGFLNDLENAPEFSIVVLHACAHNPTGIDPTPEQWKQIAS
VMKHRFLFPFFDSAYQGFASGNLERDAWAIRYFVSEGFEFFCAQSFSKNF
GLYNERVGNLTVVGKEPESILQVLSQMEKIVRITWSNPPAQGARIVASTL
SNPELFEEWTGNVKTMADRILTMRSELRARLEALKTPGTWNHITDQIGMF
SFTGLNPKQVEYLVNEKHILLPSGRINVSGLTTKNLDYVAT
Ligand information
Ligand IDPLP
InChIInChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKeyNGVDGCNFYWLIFO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(C=O)c1O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)C=O)O
ACDLabs 10.04O=P(O)(O)OCc1cnc(c(O)c1C=O)C
FormulaC8 H10 N O6 P
NamePYRIDOXAL-5'-PHOSPHATE;
VITAMIN B6 Phosphate
ChEMBLCHEMBL82202
DrugBankDB00114
ZINCZINC000001532514
PDB chain6dna Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6dna Biochemical Characterization and Structure-Based Mutational Analysis Provide Insight into the Binding and Mechanism of Action of Novel Aspartate Aminotransferase Inhibitors.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		G109 A110 W141 N195 D223 A225 Y226 S258 R267
Binding residue
(residue number reindexed from 1)		G98 A99 W130 N184 D212 A214 Y215 S247 R256
Annotation score1
Enzymatic activity
Enzyme Commision number 2.6.1.1: aspartate transaminase.
2.6.1.3: cysteine transaminase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004069 L-aspartate:2-oxoglutarate aminotransferase activity
GO:0004609 phosphatidylserine decarboxylase activity
GO:0008483 transaminase activity
GO:0030170 pyridoxal phosphate binding
GO:0047801 L-cysteine transaminase activity
Biological Process
GO:0006094 gluconeogenesis
GO:0006103 2-oxoglutarate metabolic process
GO:0006107 oxaloacetate metabolic process
GO:0006114 glycerol biosynthetic process
GO:0006520 amino acid metabolic process
GO:0006531 aspartate metabolic process
GO:0006532 aspartate biosynthetic process
GO:0006533 aspartate catabolic process
GO:0006536 glutamate metabolic process
GO:0007219 Notch signaling pathway
GO:0008652 amino acid biosynthetic process
GO:0009058 biosynthetic process
GO:0019550 glutamate catabolic process to aspartate
GO:0032869 cellular response to insulin stimulus
GO:0051384 response to glucocorticoid
GO:0055089 fatty acid homeostasis
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6dna, PDBe:6dna, PDBj:6dna
PDBsum6dna
PubMed30365304
UniProtP17174|AATC_HUMAN Aspartate aminotransferase, cytoplasmic (Gene Name=GOT1)

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