Structure of PDB 3zno Chain B Binding Site BS02

Receptor Information
>3zno 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 IDSE5
InChIInChI=1S/C13H12ClNO2/c14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10/h3-8,15H,1-2H2,(H,16,17)
InChIKeyJXYKONJPFAHRTG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1CCc2cc([nH]c2)C(=O)O)Cl
CACTVS 3.385OC(=O)c1[nH]cc(CCc2ccc(Cl)cc2)c1
ACDLabs 12.01O=C(O)c1cc(cn1)CCc2ccc(Cl)cc2
FormulaC13 H12 Cl N O2
Name4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid
ChEMBLCHEMBL453239
DrugBank
ZINCZINC000034456441
PDB chain3zno Chain B Residue 360 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zno Structural, Kinetic, and Pharmacodynamic Mechanisms of D-Amino Acid Oxidase Inhibition by Small Molecules.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L51 H217 I223 Y224 Y228 I230 R283 G313
Binding residue
(residue number reindexed from 1)		L51 H217 I223 Y224 Y228 I230 R283 G313
Annotation score1
Binding affinityMOAD: Ki=7.2nM
BindingDB: Kd=700nM,Ki=7.2nM,IC50=238nM
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:3zno, PDBe:3zno, PDBj:3zno
PDBsum3zno
PubMed23631755
UniProtP14920|OXDA_HUMAN D-amino-acid oxidase (Gene Name=DAO)

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