Structure of PDB 4ge7 Chain B Binding Site BS01

Receptor Information
>4ge7 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 ID0K5
InChIInChI=1S/C23H22N3O8P/c1-14-22(27)19(16(11-24-14)13-33-35(30,31)32)12-25-20-10-15-9-18(34-17-5-3-2-4-6-17)7-8-21(15)26(29)23(20)28/h2-11,25,27,29H,12-13H2,1H3,(H2,30,31,32)
InChIKeyBVDVCYBTLXSYJB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ncc(CO[P](O)(O)=O)c(CNC2=Cc3cc(Oc4ccccc4)ccc3N(O)C2=O)c1O
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3cc(ccc3N(C2=O)O)Oc4ccccc4)O
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1CNC4=Cc3c(ccc(Oc2ccccc2)c3)N(O)C4=O)C
FormulaC23 H22 N3 O8 P
Name(5-hydroxy-4-{[(1-hydroxy-2-oxo-6-phenoxy-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000098207818
PDB chain4ge7 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ge7 Structure-Based Design of Irreversible Human KAT II Inhibitors: Discovery of New Potency-Enhancing Interactions.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G39 Y74 S75 S77
Binding residue
(residue number reindexed from 1)		G39 Y74 S75 S77
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.15,Ki=7.1nM
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:4ge7, PDBe:4ge7, PDBj:4ge7
PDBsum4ge7
PubMed24900560
UniProtQ8N5Z0|AADAT_HUMAN Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (Gene Name=AADAT)

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