Structure of PDB 3znn Chain A Binding Site BS02

Receptor Information
>3znn Chain A (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 ID4WL
InChIInChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
InChIKeyPMHDSACGRKBACK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1csc2c1[nH]c(c2)C(=O)O
ACDLabs 12.01O=C(O)c2cc1sccc1n2
CACTVS 3.385OC(=O)c1[nH]c2ccsc2c1
FormulaC7 H5 N O2 S
Name4H-THIENO[3,2-B]PYROLE-5-CARBOXYLIC ACID
ChEMBLCHEMBL507614
DrugBank
ZINCZINC000004234974
PDB chain3znn Chain A Residue 360 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3znn Structural, Kinetic, and Pharmacodynamic Mechanisms of D-Amino Acid Oxidase Inhibition by Small Molecules.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L51 Y224 Y228 R283 G313
Binding residue
(residue number reindexed from 1)		L51 Y224 Y228 R283 G313
Annotation score1
Binding affinityMOAD: Ki=3.5nM
BindingDB: IC50=5.4nM,Kd=130nM,Ki=3.5nM
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
View graph for
Cellular Component
External links
PDB RCSB:3znn, PDBe:3znn, PDBj:3znn
PDBsum3znn
PubMed23631755
UniProtP14920|OXDA_HUMAN D-amino-acid oxidase (Gene Name=DAO)

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