Structure of PDB 6o5j Chain B Binding Site BS01

Receptor Information
>6o5j Chain B (length=264) Species: 4102 (Petunia x hybrida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTLLDALNVRVVGSGERVLVLAHGFGTDQSAWNRILPFFLRDYRVVLYDL
VCAGSVNPDFFDFRRYTTLDPYVDDLLHILDALGIDQCAYVGHSVSAMIG
ILASIRRPELFSKLILIGASPRFLNDEDYHGGFEQGEIEKVFSAMEANYE
AWVNGFAPLAVGADVPAAVREFSRTLFNMRPDITLFVSRTVFNSDMRGVL
GLVKVPCHIFQTARDHSVPASVATYLKNHLGGKNTVHWLNIEGHLPHLSA
PTLLAQELRRALSH
Ligand information
Ligand IDLM7
InChIInChI=1S/C14H9N3O5/c18-12-6-5-8(7-11(12)17(21)22)16-10-4-2-1-3-9(10)13(19)15-14(16)20/h1-7,18H,(H,15,19,20)
InChIKeyYVQCKIRAVMSRGN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)NC(=O)N2c3ccc(c(c3)[N+](=O)[O-])O
ACDLabs 12.01O=[N+]([O-])c1cc(ccc1O)N3c2ccccc2C(NC3=O)=O
CACTVS 3.385Oc1ccc(cc1[N+]([O-])=O)N2C(=O)NC(=O)c3ccccc23
FormulaC14 H9 N3 O5
Name1-(4-hydroxy-3-nitrophenyl)quinazoline-2,4(1H,3H)-dione
ChEMBL
DrugBank
ZINC
PDB chain6o5j Chain B Residue 301 [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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PDB6o5j Chemical synthesis and characterization of a new quinazolinedione competitive antagonist for strigolactone receptors with an unexpected binding mode.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		F27 S96 F125 F135 W154 F158 S190 F194 H218 S219 H246
Binding residue
(residue number reindexed from 1)		F25 S94 F123 F133 W152 F156 S188 F192 H216 S217 H244
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.-.-
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016788 hydrolase activity, acting on ester bonds
Biological Process
GO:0010223 secondary shoot formation
GO:1901601 strigolactone biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6o5j, PDBe:6o5j, PDBj:6o5j
PDBsum6o5j
PubMed31186286
UniProtJ9U5U9|DAD2_PETHY Probable strigolactone esterase DAD2 (Gene Name=DAD2)

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