Structure of PDB 3ue8 Chain A Binding Site BS02

Receptor Information
>3ue8 Chain A (length=410) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNYARFITAASAARNPISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEM
MKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGS
QQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIV
PDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIY
ELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISS
GLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMA
HVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVK
ELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVL
AQLIKESLLV
Ligand information
Ligand ID09M
InChIInChI=1S/C17H18N3O7P/c1-10-16(21)13(12(7-18-10)9-27-28(24,25)26)8-19-14-6-11-4-2-3-5-15(11)20(23)17(14)22/h2-7,19,21,23H,8-9H2,1H3,(H2,24,25,26)
InChIKeyZKPXUQQBRMXHLJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3ccccc3N(O)C2=O)c1O
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2c(cccc2)N(O)C3=O)C
OpenEye OEToolkits 1.7.2Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3ccccc3N(C2=O)O)O
FormulaC17 H18 N3 O7 P
Name(5-hydroxy-4-{[(1-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000098207782
PDB chain3ue8 Chain B Residue 440 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ue8 Discovery of Brain-Penetrant, Irreversible Kynurenine Aminotransferase II Inhibitors for Schizophrenia.
Resolution3.22 Å
Binding residue
(original residue number in PDB)		G39 Y74
Binding residue
(residue number reindexed from 1)		G22 Y57
Annotation score1
Enzymatic activity
Enzyme Commision number 2.6.1.39: 2-aminoadipate transaminase.
2.6.1.4: glycine transaminase.
2.6.1.63: kynurenine--glyoxylate transaminase.
2.6.1.7: kynurenine--oxoglutarate transaminase.
2.6.1.73: methionine--glyoxylate transaminase.
Gene Ontology
Molecular Function
GO:0008483 transaminase activity
GO:0016212 kynurenine-oxoglutarate transaminase activity
GO:0030170 pyridoxal phosphate binding
GO:0042803 protein homodimerization activity
GO:0047315 kynurenine-glyoxylate transaminase activity
GO:0047536 2-aminoadipate transaminase activity
GO:0047958 glycine:2-oxoglutarate aminotransferase activity
GO:0050094 methionine-glyoxylate transaminase activity
Biological Process
GO:0006103 2-oxoglutarate metabolic process
GO:0006536 glutamate metabolic process
GO:0009058 biosynthetic process
GO:0033512 L-lysine catabolic process to acetyl-CoA via saccharopine
GO:0070189 kynurenine metabolic process
GO:1901605 alpha-amino acid metabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ue8, PDBe:3ue8, PDBj:3ue8
PDBsum3ue8
PubMed24900455
UniProtQ8N5Z0|AADAT_HUMAN Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (Gene Name=AADAT)

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