Structure of PDB 4qfc Chain B Binding Site BS02

Receptor Information
>4qfc Chain B (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVVVIGAGVIGLSTALCIHERYHSPLDIKVYADRFTPLTTTDVAAGLWQ
PYLSDPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPS
WKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERG
VKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVD
APWMKHFILTHDPGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNT
IWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLTEVIHNYGHGGY
GLTIHWGCALEAAKLFGRILEEK
Ligand information
Ligand ID31T
InChIInChI=1S/C21H16N2O5/c24-17-11-19-16(15(10-20(26)28-19)12-4-2-1-3-5-12)8-13(17)6-7-14-9-18(25)21(27)23-22-14/h1-5,8-11,24H,6-7H2,(H,22,25)(H,23,27)
InChIKeyJQQXLUHIJYPVLR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2=CC(=O)Oc3c2cc(c(c3)O)CCC4=NNC(=O)C(=C4)O
CACTVS 3.385OC1=CC(=NNC1=O)CCc2cc3c(OC(=O)C=C3c4ccccc4)cc2O
ACDLabs 12.01O=C1C(O)=CC(=NN1)CCc3c(O)cc2OC(=O)C=C(c2c3)c4ccccc4
FormulaC21 H16 N2 O5
Name4-hydroxy-6-[2-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)ethyl]pyridazin-3(2H)-one
ChEMBL
DrugBank
ZINCZINC000098208376
PDB chain4qfc Chain B Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4qfc Novel human D-amino acid oxidase inhibitors stabilize an active-site lid-open conformation.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Q53 Y55 L215 Y224 Y228 R283 G313
Binding residue
(residue number reindexed from 1)		Q50 Y52 L209 Y216 Y220 R275 G299
Annotation score1
Binding affinityMOAD: Ki=9.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) L51 G313 T317
Catalytic site (residue number reindexed from 1) L48 G299 T303
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:4qfc, PDBe:4qfc, PDBj:4qfc
PDBsum4qfc
PubMed25001371
UniProtP14920|OXDA_HUMAN D-amino-acid oxidase (Gene Name=DAO)

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