Structure of PDB 4ge4 Chain B Binding Site BS01

Receptor Information
>4ge4 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 ID0KE
InChIInChI=1S/C18H20N3O8P/c1-10-17(22)14(12(7-19-10)9-29-30(25,26)27)8-20-15-5-11-3-4-13(28-2)6-16(11)21(24)18(15)23/h3-7,20,22,24H,8-9H2,1-2H3,(H2,25,26,27)
InChIKeyQSKPSFPICSGYQC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2c(cc(OC)cc2)N(O)C3=O)C
CACTVS 3.370COc1ccc2C=C(NCc3c(O)c(C)ncc3CO[P](O)(O)=O)C(=O)N(O)c2c1
OpenEye OEToolkits 1.7.6Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=Cc3ccc(cc3N(C2=O)O)OC)O
FormulaC18 H20 N3 O8 P
Name(5-hydroxy-4-{[(1-hydroxy-7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
ChEMBL
DrugBank
ZINCZINC000098207819
PDB chain4ge4 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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PDB4ge4 Structure-Based Design of Irreversible Human KAT II Inhibitors: Discovery of New Potency-Enhancing Interactions.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		I19 G38 G39 L40 Y74
Binding residue
(residue number reindexed from 1)		I19 G38 G39 L40 Y74
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.11,Ki=7.7nM
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:4ge4, PDBe:4ge4, PDBj:4ge4
PDBsum4ge4
PubMed24900560
UniProtQ8N5Z0|AADAT_HUMAN Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (Gene Name=AADAT)

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