Structure of PDB 4gdy Chain B Binding Site BS02

Receptor Information
>4gdy Chain B (length=428) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKT
AVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTI
HYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLH
PLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNG
NNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNSGRVPTFLSMD
VDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQ
LMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVP
AAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRA
SFSSASPEQMDVAFQVLAQLIKESLLVP
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)		G116 S117 Q118 Y142 N202 D230 P232 S260 S262 R270 R399
Binding residue
(residue number reindexed from 1)		G116 S117 Q118 Y142 N202 D230 P232 S260 S262 R270 R399
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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