Structure of PDB 4qfd Chain B Binding Site BS02

Receptor Information
>4qfd Chain B (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVVVIGAGVIGLSTALCIHERYHLDIKVYADRFTPLTTTDVAAGLWQPY
LPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDT
VLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFF
QRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWM
KHFILTHDIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCC
RLEPTLKNARIIGERTGFRPVRPQIRLEREQTEVIHNYGHGGYGLTIHWG
CALEAAKLFGRILEE
Ligand information
Ligand ID31R
InChIInChI=1S/C18H14O5/c19-15-10-16-14(8-12(15)6-7-17(20)21)13(9-18(22)23-16)11-4-2-1-3-5-11/h1-5,8-10,19H,6-7H2,(H,20,21)
InChIKeyANHFSWPHLAPWBN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCc1cc2c(OC(=O)C=C2c3ccccc3)cc1O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2=CC(=O)Oc3c2cc(c(c3)O)CCC(=O)O
ACDLabs 12.01O=C(O)CCc2c(O)cc1OC(=O)C=C(c1c2)c3ccccc3
FormulaC18 H14 O5
Name3-(7-hydroxy-2-oxo-4-phenyl-2H-chromen-6-yl)propanoic acid
ChEMBL
DrugBank
ZINCZINC000032634049
PDB chain4qfd 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4qfd Novel human D-amino acid oxidase inhibitors stabilize an active-site lid-open conformation.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		Q53 Y55 Y224 S226 Y228 R283
Binding residue
(residue number reindexed from 1)		Q48 Y50 Y210 S212 Y214 R269
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L51 G313 T317
Catalytic site (residue number reindexed from 1) L46 G292 T296
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4qfd, PDBe:4qfd, PDBj:4qfd
PDBsum4qfd
PubMed25001371
UniProtP14920|OXDA_HUMAN D-amino-acid oxidase (Gene Name=DAO)

[Back to BioLiP]