Structure of PDB 7u9s Chain A Binding Site BS02

Receptor Information
>7u9s Chain A (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAG
LWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHE
AIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTE
RLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRG
QIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSEL
NNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGP
SNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKK
Ligand information
Ligand IDM7I
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)9-4-1-8(2-5-9)3-6-10-7-17-11(19)12(20)18-10/h1-2,4-5,7H,3,6H2,(H,17,19)(H,18,20)
InChIKeyYIASGIMSIFVHQL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1ccc(CCC2=CNC(=O)C(=O)N2)cc1
ACDLabs 12.01O=C1NC(CCc2ccc(cc2)C(F)(F)F)=CNC1=O
OpenEye OEToolkits 2.0.7c1cc(ccc1CCC2=CNC(=O)C(=O)N2)C(F)(F)F
FormulaC13 H11 F3 N2 O2
Name5-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,4-dihydropyrazine-2,3-dione
ChEMBLCHEMBL5194769
DrugBank
ZINC
PDB chain7u9s Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7u9s Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrodinger Computational Platform.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Q53 L56 L215 H217 I223 Y224 Y228 I230 R283 G313
Binding residue
(residue number reindexed from 1)		Q53 L56 L215 H217 I223 Y224 Y228 I230 R283 G313
Annotation score1
Enzymatic activity
Enzyme Commision number 1.4.3.3: D-amino-acid oxidase.
Gene Ontology
Molecular Function
GO:0003884 D-amino-acid oxidase activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0071949 FAD binding
Biological Process
GO:0006562 proline catabolic process
GO:0007586 digestion
GO:0019478 D-amino acid catabolic process
GO:0036088 D-serine catabolic process
GO:0042416 dopamine biosynthetic process
GO:0046416 D-amino acid metabolic process
GO:0055130 D-alanine catabolic process
GO:0070178 D-serine metabolic process
GO:0070945 neutrophil-mediated killing of gram-negative bacterium
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005741 mitochondrial outer membrane
GO:0005777 peroxisome
GO:0005782 peroxisomal matrix
GO:0005829 cytosol
GO:0042995 cell projection
GO:0045202 synapse
GO:0048786 presynaptic active zone

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7u9s, PDBe:7u9s, PDBj:7u9s
PDBsum7u9s
PubMed35482677
UniProtP14920|OXDA_HUMAN D-amino-acid oxidase (Gene Name=DAO)

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