Structure of PDB 5u97 Chain A Binding Site BS03

Receptor Information
>5u97 Chain A (length=497) Species: 367110 (Neurospora crassa OR74A) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPPAPRYFQGENTAGFMRPVRFEGDITNLEVVGEIPKSIEGTFYRVMPEP
HLPSFIPNDPWFNGDGNISGFYFKDGHVDLKQRYVRTEKFVREAEARRSL
LGKYRNRYTDLVEFKIRSTANTNIVYWRGQLLALKEDSPPYAMDPETLET
FGVYDFDGQLPSLTFTAHPKFDPVTREMVCFGYEAKGDGTRDICYYSFGP
DGKIAETVWLVSPVCGMIHDFAVTENFVIFPIIPLVCDVERMKQGGDHWQ
WDYSIPMYIGVLPRRGAQGSDVKWFEAPHGFAGHVANAFEDDKGHIQLQM
AYAKDNVFFWWPDANGKGPRPGEVEAHFANFVLDYQSDKLPLAEPTYLVD
DDMEFPRIDDRVATRKHKHTFFCIFDRKPGVTDFEFVMPRAGGGAPMSNG
LAHLNHETGDIQRYLPGPRKLTGECIFIPRNSEAAEGDGYVMVLLANYED
MCSELAVLDTKDLTNEVALIKLPVRLRPGLHGNWVDKSDVDGHPAPL
Ligand information
Ligand IDPIT
InChIInChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+
InChIKeyCDRPUGZCRXZLFL-OWOJBTEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1
OpenEye OEToolkits 1.5.0c1cc(c(cc1C=Cc2cc(cc(c2)O)O)O)O
OpenEye OEToolkits 1.5.0c1cc(c(cc1\C=C\c2cc(cc(c2)O)O)O)O
CACTVS 3.341Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1
ACDLabs 10.04Oc2ccc(\C=C\c1cc(O)cc(O)c1)cc2O
FormulaC14 H12 O4
NamePICEATANNOL;
4-[(E)-2-(3,5-DIHYDROXYPHENYL)ETHENYL]BENZENE-1,2-DIOL
ChEMBLCHEMBL69863
DrugBankDB08399
ZINCZINC000000014036
PDB chain5u97 Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5u97 Structure and Spectroscopy of Alkene-Cleaving Dioxygenases Containing an Atypically Coordinated Non-Heme Iron Center.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F338 W339 G422 G423 A424 P425
Binding residue
(residue number reindexed from 1)		F309 W310 G393 G394 A395 P396
Annotation score5
Enzymatic activity
Enzyme Commision number 1.13.11.-
Gene Ontology
Molecular Function
GO:0010436 carotenoid dioxygenase activity
GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0016121 carotene catabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5u97, PDBe:5u97, PDBj:5u97
PDBsum5u97
PubMed28493664
UniProtQ7S860|CAO1_NEUCR Carotenoid cleavage oxygenase 1 (Gene Name=cao-1)

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