Structure of PDB 8dqq Chain A Binding Site BS01

Receptor Information
>8dqq Chain A (length=430) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLEITDIALVQPSHQPLSNDQTLSLSHLDNDNNLHVSFRYLRVYSSESP
SAVVSASLATALVHYYPLAGSLRRSASDNRFELLCSAGQSVPLVNATVNC
TLESVGYLDGPGFVERLVPDPTREEGMVNPCILQVTMFQCGGWVLGASIH
HAICDGLGASLFFNAMAELARGATKISIEPVWDRERLLGPREKPWVGAPV
RDFLSLDKDFDPYGQAIGDVKRDCFFVTDDSLDQLKAQLLEKSGLNFTTF
EALGAYIWRAKVRAAKTEEKENVKFVYSINIRRLMNPPLPKGYWGNGCVP
MYAQIKAGELIEQPIWKTAELIKQSKSNTSDEYVRSFIDFQELHHKDGIN
AGTGVTGFTDWRYLGHSTIDFGWGGPVTVLPLSNKLLGSMEPCFFLPYSG
FKVLVNLRESAMPEFKEAMDKFHKGEFALS
Ligand information
Ligand ID07L
InChIInChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
InChIKeyORHBXUUXSCNDEV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1cc2c(cc1O)OC(=O)C=C2
ACDLabs 12.01O=C2Oc1cc(O)ccc1C=C2
CACTVS 3.370Oc1ccc2C=CC(=O)Oc2c1
FormulaC9 H6 O3
Name7-hydroxy-2H-chromen-2-one;
7-hydroxycoumarin
ChEMBLCHEMBL51628
DrugBank
ZINCZINC000000058111
PDB chain8dqq Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8dqq Emergence of a proton exchange-based isomerization and lactonization mechanism in the plant coumarin synthase COSY.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		F40 I159 H161 C164 G166 W371
Binding residue
(residue number reindexed from 1)		F39 I149 H151 C154 G156 W361
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009805 coumarin biosynthetic process
GO:0042617 paclitaxel biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:8dqq, PDBe:8dqq, PDBj:8dqq
PDBsum8dqq
PubMed36737607
UniProtQ8LF28

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