Structure of PDB 2r2g Chain A Binding Site BS02

Receptor Information
>2r2g Chain A (length=310) Species: 39350 (Ocimum basilicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMKSKILIFGGTGYIGNHMVKGSLKLGHPTYVFTRPNSSKTTLLDEFQSL
GAIIVKGELDEHEKLVELMKKVDVVISALAFPQILDQFKILEAIKVAGNI
KRFLPSDFGVEEDRINALPPFEALIERQRMIRRAIEEANIPYTYVSANCF
ASYFINYLLRPYDPKDEITVYGTGEAKFAMNYEQDIGLYTIKVATDPRAL
NRVVIYRPSTNIITQLELISRWEKKIGKKFKKIHVPEEEIVALTKELPEP
ENIPIAILHCLFIDGATMSYDFKENDVEASTLYPELKFTTIDELLDIFVH
DPPPPASAAF
Ligand information
Ligand IDEMF
InChIInChI=1S/C13H16O4/c1-3-17-13(15)10-7-9(10)8-4-5-11(14)12(6-8)16-2/h4-6,9-10,14H,3,7H2,1-2H3/t9-,10+/m1/s1
InChIKeyQZLUEKVALMNAEZ-ZJUUUORDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOC(=O)C1CC1c2ccc(c(c2)OC)O
CACTVS 3.341CCOC(=O)[CH]1C[CH]1c2ccc(O)c(OC)c2
CACTVS 3.341CCOC(=O)[C@H]1C[C@@H]1c2ccc(O)c(OC)c2
OpenEye OEToolkits 1.5.0CCOC(=O)[C@H]1C[C@@H]1c2ccc(c(c2)OC)O
ACDLabs 10.04O=C(OCC)C2CC2c1ccc(O)c(OC)c1
FormulaC13 H16 O4
Nameethyl (1S,2S)-2-(4-hydroxy-3-methoxyphenyl)cyclopropanecarboxylate
ChEMBL
DrugBank
ZINCZINC000016052485
PDB chain2r2g Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2r2g Structure and reaction mechanism of basil eugenol synthase
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F85 G113 V114 N152 F158 P258 I261 L262 L265 F314
Binding residue
(residue number reindexed from 1)		F81 G109 V110 N148 F154 P254 I257 L258 L261 F310
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.318: eugenol synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0042803 protein homodimerization activity
Biological Process
GO:0009698 phenylpropanoid metabolic process
GO:0009699 phenylpropanoid biosynthetic process
GO:0042855 eugenol biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2r2g, PDBe:2r2g, PDBj:2r2g
PDBsum2r2g
PubMed17912370
UniProtQ15GI4|EGS1_OCIBA Eugenol synthase 1 (Gene Name=EGS1)

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