Structure of PDB 3g3e Chain B Binding Site BS02

Receptor Information
>3g3e Chain B (length=340) 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
SNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLS
Ligand information
Ligand IDG3E
InChIInChI=1S/C9H7NO2/c11-8-5-6-3-1-2-4-7(6)10-9(8)12/h1-5,11H,(H,10,12)
InChIKeyBERPCVULMUPOER-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C=C(C(=O)N2)O
CACTVS 3.341OC1=Cc2ccccc2NC1=O
ACDLabs 10.04O=C2C(O)=Cc1c(cccc1)N2
FormulaC9 H7 N O2
Name3-hydroxyquinolin-2(1H)-one
ChEMBLCHEMBL146227
DrugBank
ZINCZINC000009592675
PDB chain3g3e Chain B Residue 353 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g3e Discovery, SAR, and pharmacokinetics of a novel 3-Hydroxyquinolin-2(1H)-one series of potent D-amino acid oxidase (DAAO) inhibitors
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y224 Y228 R283 G313
Binding residue
(residue number reindexed from 1)		Y224 Y228 R283 G313
Annotation score1
Binding affinityMOAD: ic50=4nM
BindingDB: IC50=4nM,Kd=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) L51 G313 T317
Catalytic site (residue number reindexed from 1) L51 G313 T317
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3g3e, PDBe:3g3e, PDBj:3g3e
PDBsum3g3e
PubMed19438227
UniProtP14920|OXDA_HUMAN D-amino-acid oxidase (Gene Name=DAO)

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