Structure of PDB 4gdy Chain A Binding Site BS02

Receptor Information
>4gdy Chain A (length=415) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNYARFITAASAARNPSPIRTMTKSMISLAGGLPNPNMFPFKTAVITVEN
GKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQG
QMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNII
NVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNS
LTSERKKEIYELARKYDFLIIEDDPYYFLQFNSGRVPTFLSMDVDGRVIR
ADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLL
HEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLW
IKVKGINDVKELIEGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVA
FQVLAQLIKESLLVP
Ligand information
Ligand ID0X1
InChIInChI=1S/C24H22N5O7P/c1-14-22(30)19(16(11-25-14)13-35-37(32,33)34)12-26-20-10-15-9-18(36-17-5-3-2-4-6-17)7-8-21(15)29-23(20)27-28-24(29)31/h2-11,26,30H,12-13H2,1H3,(H,28,31)(H2,32,33,34)
InChIKeyAMDYNPYMOMDDSQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(ccc3N4C2=NNC4=O)Oc5ccccc5)O
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1CNC2=Cc5c(N3C(=O)NN=C23)ccc(Oc4ccccc4)c5)C
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cc(Oc4ccccc4)ccc3N5C(=O)NN=C25)c1O
FormulaC24 H22 N5 O7 P
Name(5-hydroxy-6-methyl-4-{[(1-oxo-7-phenoxy-1,2-dihydro[1,2,4]triazolo[4,3-a]quinolin-4-yl)amino]methyl}pyridin-3-yl)methyl dihydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000098207885
PDB chain4gdy Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gdy Discovery of Hydroxamate Bioisosteres as KATII Inhibitors with Improved Oral Bioavailability and Pharmacokinetics
Resolution2.89 Å
Binding residue
(original residue number in PDB)		R20 G39 Y74 S75 L293
Binding residue
(residue number reindexed from 1)		R20 G32 Y67 S68 L286
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.08,IC50=84nM
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:4gdy, PDBe:4gdy, PDBj:4gdy
PDBsum4gdy
PubMed
UniProtQ8N5Z0|AADAT_HUMAN Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (Gene Name=AADAT)

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