Structure of PDB 8dqp Chain A Binding Site BS01

Receptor Information
>8dqp Chain A (length=426) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLEITDIALVQPSHQPLSNDQTLSLSHLDNDNNLHVSFRYLRVYSESPS
AVVSASLATALVHYYPLAGSLRRSASDNRFELLCSAGQSVPLVNATVNCT
PDPGFVERLVPDPTREEGMVNPCILQVTMFQCGGWVLGASIHHAICDGLG
ASLFFNAMAELARGATKISIEPVWDRERLLGPREKPWVGAPVRDFLSLDK
DFDPYGQAIGDVKRDCFFVTDDSLDQLKAQLLEKSGLNFTTFEALGAYIW
RAKVRAAKTEEKENVKFVYSINIRRLMNPPLPKGYWGNGCVPMYAQIKAG
ELIEQPIWKTAELIKQSKSNTSDEYVRSFIDFQELHHKDGINAGTGVTGF
TDWRYLGHSTIDFGWGGPVTVLPLSNKLLGSMEPCFFLPYSKKDSGFKVL
VNLRESAMPEFKEAMDKFHKGEFALS
Ligand information
Ligand IDT83
InChIInChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
InChIKeyRODXRVNMMDRFIK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01
CACTVS 3.385		COc1cc2C=CC(=O)Oc2cc1O
OpenEye OEToolkits 2.0.7COc1cc2c(cc1O)OC(=O)C=C2
FormulaC10 H8 O4
Name7-hydroxy-6-methoxy-2H-1-benzopyran-2-one
ChEMBLCHEMBL71851
DrugBank
ZINCZINC000000057733
PDB chain8dqp 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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PDB8dqp Emergence of a proton exchange-based isomerization and lactonization mechanism in the plant coumarin synthase COSY.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		F40 Y42 H161 C164 D165 G166 A169 W371
Binding residue
(residue number reindexed from 1)		F39 Y41 H143 C146 D147 G148 A151 W353
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:8dqp, PDBe:8dqp, PDBj:8dqp
PDBsum8dqp
PubMed36737607
UniProtQ8LF28

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