Structure of PDB 5u8z Chain A Binding Site BS02

Receptor Information
>5u8z 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 ID83D
InChIInChI=1S/C14H11FO3/c15-14(10-1-3-11(16)4-2-10)7-9-5-12(17)8-13(18)6-9/h1-8,16-18H/b14-7-
InChIKeyPNBPFKSSWYNPPD-AUWJEWJLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1)/C(F)=C/c2cc(O)cc(O)c2
OpenEye OEToolkits 2.0.6c1cc(ccc1/C(=C/c2cc(cc(c2)O)O)/F)O
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=Cc2cc(cc(c2)O)O)F)O
CACTVS 3.385Oc1ccc(cc1)C(F)=Cc2cc(O)cc(O)c2
ACDLabs 12.01c1c(cc(cc1O)/C=C(/c2ccc(cc2)O)F)O
FormulaC14 H11 F O3
Name5-[(Z)-2-fluoro-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
ChEMBL
DrugBank
ZINC
PDB chain5u8z Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5u8z Structure and Spectroscopy of Alkene-Cleaving Dioxygenases Containing an Atypically Coordinated Non-Heme Iron Center.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F91 Y133 K164 H248 G312 H313 F337 E383 L509
Binding residue
(residue number reindexed from 1)		F62 Y104 K135 H219 G283 H284 F308 E354 L480
Annotation score2
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5u8z, PDBe:5u8z, PDBj:5u8z
PDBsum5u8z
PubMed28493664
UniProtQ7S860|CAO1_NEUCR Carotenoid cleavage oxygenase 1 (Gene Name=cao-1)

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