Structure of PDB 5u90 Chain C Binding Site BS02

Receptor Information
>5u90 Chain C (length=501) Species: 367110 (Neurospora crassa OR74A) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPEELPPAPRYFQGENTAGFMRPVRFEGDITNLEVVGEIPKSIEGTFYRV
MPEPHLPSFIPNDPWFNGDGNISGFYFKDGHVDLKQRYVRTEKFVREAEA
RRSLLGKYRNRYTDLVEFKIRSTANTNIVYWRGQLLALKEDSPPYAMDPE
TLETFGVYDFDGQLPSLTFTAHPKFDPVTREMVCFGYEAKGDGTRDICYY
SFGPDGKIAETVWLVSPVCGMIHDFAVTENFVIFPIIPLVCDVERMKQGG
DHWQWDYSIPMYIGVLPRRGAQGSDVKWFEAPHGFAGHVANAFEDDKGHI
QLQMAYAKDNVFFWWPDANGKGPRPGEVEAHFANFVLDYQSDKLPLAEPT
YLVDDDMEFPRIDDRVATRKHKHTFFCIFDRKPGVTDFEFVMPRAGGGAP
MSNGLAHLNHETGDIQRYLPGPRKLTGECIFIPRNSEAAEGDGYVMVLLA
NYEDMCSELAVLDTKDLTNEVALIKLPVRLRPGLHGNWVDKSDVDGHPAP
L
Ligand information
Ligand IDSTL
InChIInChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
InChIKeyLUKBXSAWLPMMSZ-OWOJBTEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C=Cc2cc(cc(c2)O)O)O
CACTVS 3.341Oc1ccc(cc1)C=Cc2cc(O)cc(O)c2
ACDLabs 10.04Oc2cc(\C=C\c1ccc(O)cc1)cc(O)c2
CACTVS 3.341Oc1ccc(cc1)/C=C/c2cc(O)cc(O)c2
OpenEye OEToolkits 1.5.0c1cc(ccc1\C=C\c2cc(cc(c2)O)O)O
FormulaC14 H12 O3
NameRESVERATROL
ChEMBLCHEMBL165
DrugBankDB02709
ZINCZINC000000006787
PDB chain5u90 Chain C Residue 602 [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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PDB5u90 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 E165 H248 H313 F337 E383 F384
Binding residue
(residue number reindexed from 1)		F66 Y108 K139 E140 H223 H288 F312 E358 F359
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5u90, PDBe:5u90, PDBj:5u90
PDBsum5u90
PubMed28493664
UniProtQ7S860|CAO1_NEUCR Carotenoid cleavage oxygenase 1 (Gene Name=cao-1)

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