Structure of PDB 8dqr Chain A Binding Site BS01

Receptor Information
>8dqr Chain A (length=433) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLEITDIALVQPSHQPLSNDQTLSLSHLDNDNNLHVSFRYLRVYSGESP
SAVVSASLATALVHYYPLAGSLRRSASDNRFELLCSAGQSVPLVNATVNC
TLESVGYLDGPDPGFVERLVPDPTREEGMVNPCILQVTMFQCGGWVLGAS
IHHAICDGLGASLFFNAMAELARGATKISIEPVWDRERLLGPREKPWVGA
PVRDFLSLDKDFDPYGQAIGDVKRDCFFVTDDSLDQLKAQLLEKSGLNFT
TFEALGAYIWRAKVRAAKTEEKENVKFVYSINIRRLMNPPLPKGYWGNGC
VPMYAQIKAGELIEQPIWKTAELIKQSKSNTSDEYVRSFIDFQELHHKDG
INAGTGVTGFTDWRYLGHSTIDFGWGGPVTVLPLSNKLLGSMEPCFFLPY
SSGFKVLVNLRESAMPEFKEAMDKFHKGEFALS
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain8dqr Chain A Residue 501 [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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PDB8dqr Emergence of a proton exchange-based isomerization and lactonization mechanism in the plant coumarin synthase COSY.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		G166 K246 T258 T259 Y287 I289 C308 K336 R372 Y373 L374
Binding residue
(residue number reindexed from 1)		G158 K238 T250 T251 Y279 I281 C300 K328 R364 Y365 L366
Annotation score4
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
View graph for
Biological Process
External links
PDB RCSB:8dqr, PDBe:8dqr, PDBj:8dqr
PDBsum8dqr
PubMed36737607
UniProtQ8LF28

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