Structure of PDB 3cuk Chain C Binding Site BS02

Receptor Information
>3cuk Chain C (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAG
LWQPYLPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDP
SWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTER
GVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKV
DAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQD
HNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLNTEVIHNYG
HGGYGLTIHWGCALEAAKLFGRILEEK
Ligand information
Ligand ID4P5
InChIInChI=1S/C7H5NO3/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
InChIKeyMMAIBGHDBYQYDI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1[nH]c2ccoc2c1
ACDLabs 10.04O=C(O)c2cc1occc1n2
OpenEye OEToolkits 1.5.0c1coc2c1[nH]c(c2)C(=O)O
FormulaC7 H5 N O3
Name4H-furo[3,2-b]pyrrole-5-carboxylic acid
ChEMBLCHEMBL492591
DrugBank
ZINCZINC000004234975
PDB chain3cuk Chain C Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cuk The discovery of fused pyrrole carboxylic acids as novel, potent D-amino acid oxidase (DAO) inhibitors.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		L51 Y224 Y228 R283 G313
Binding residue
(residue number reindexed from 1)		L51 Y219 Y223 R278 G303
Annotation score1
Binding affinityMOAD: ic50=141nM
BindingDB: Ki=36nM,IC50=141nM,Kd=29nM
Enzymatic activity
Catalytic site (original residue number in PDB) L51 G313 T317
Catalytic site (residue number reindexed from 1) L51 G303 T307
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
View graph for
Cellular Component
External links
PDB RCSB:3cuk, PDBe:3cuk, PDBj:3cuk
PDBsum3cuk
PubMed18455394
UniProtP14920|OXDA_HUMAN D-amino-acid oxidase (Gene Name=DAO)

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