Structure of PDB 3w4k Chain C Binding Site BS02

Receptor Information
>3w4k Chain C (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 ID3LD
InChIInChI=1S/C12H12N2O2/c15-11-8-10(13-14-12(11)16)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,15)(H,14,16)
InChIKeyLQVOQKJUHJKVFE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCC2=CC(=O)C(=NN2)O
ACDLabs 12.01O=C1C=C(NN=C1O)CCc2ccccc2
CACTVS 3.370OC1=NNC(=CC1=O)CCc2ccccc2
FormulaC12 H12 N2 O2
Name3-hydroxy-6-(2-phenylethyl)pyridazin-4(1H)-one
ChEMBLCHEMBL2338786
DrugBank
ZINCZINC000095590337
PDB chain3w4k 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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PDB3w4k 4-Hydroxypyridazin-3(2H)-one Derivatives as Novel d-Amino Acid Oxidase Inhibitors.
Resolution2.86 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 affinityBindingDB: IC50=3.80nM
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:3w4k, PDBe:3w4k, PDBj:3w4k
PDBsum3w4k
PubMed23566269
UniProtP14920|OXDA_HUMAN D-amino-acid oxidase (Gene Name=DAO)

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