Structure of PDB 4ge4 Chain B Binding Site BS02

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 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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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)		S117 Q118 Y142 N202 D230 P232 Y233 S260 S262 K263 R270 R399
Binding residue
(residue number reindexed from 1)		S117 Q118 Y142 N202 D230 P232 Y233 S260 S262 K263 R270 R399
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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