Structure of PDB 3gsy Chain A Binding Site BS02

Receptor Information
>3gsy Chain A (length=495) Species: 3467 (Eschscholzia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLLSCLTFNGVRNHTVFSADSDSDFNRFLHLSIQNPLFQNSLISKPSAII
LPGSKEELSNTIRCIRKGSWTIRLRSGGHSYEGLSYTSDTPFILIDLMNL
NRVSIDLESETAWVESGSTLGELYYAITESSSKLGFTAGWCPTVGTGGHI
SGGGFGMMSRKYGLAADNVVDAILIDANGAILDRQAMGEDVFWAIRGGGG
GVWGAIYAWKIKLLPVPEKVTVFRVTKNVAIDEATSLLHKWQFVAEELEE
DFTLSVLGGADEKQVWLTMLGFHFGLKTVAKSTFDLLFPELGLVEEDYLE
MSWGESFAYLAGLETVSQLNNRFLKFDERAFKTKVDLTKEPLPSKAFYGL
LERLSKEPNGFIALNGFGGQMSKISSDFTPFPHRSGTRLMVEYIVAWNQS
EQKKKTEFLDWLEKVYEFMKPFVSKNPRLGYVNHIDLDLGGIDWGNKTVV
NNAIEISRSWGESYFLSNYERLIRAKTLIDPNNVFNHPQSIPPMA
Ligand information
Ligand IDDEH
InChIInChI=1S/C19H17NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,7-10,21H,5-6H2,1-2H3/p+1
InChIKeyDRAPVRZDBZHUPL-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc2cc3c4cc(O)c(OC)cc4CC[n+]3cc2c1O
ACDLabs 10.04Oc4cc3c2cc1ccc(OC)c(O)c1c[n+]2CCc3cc4OC
OpenEye OEToolkits 1.5.0COc1ccc2cc-3[n+](cc2c1O)CCc4c3cc(c(c4)OC)O
FormulaC19 H18 N O4
Name2,9-dihydroxy-3,10-dimethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium
ChEMBL
DrugBank
ZINCZINC000013509022
PDB chain3gsy Chain A Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gsy Berberine bridge enzyme catalyzes the six electron oxidation of (S)-reticuline to dehydroscoulerine.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		Y106 W165 D352 F356 N390 E417
Binding residue
(residue number reindexed from 1)		Y81 W140 D327 F331 N365 E392
Annotation score1
Enzymatic activity
Enzyme Commision number 1.21.3.3: reticuline oxidase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0050468 reticuline oxidase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0009820 alkaloid metabolic process
Cellular Component
GO:0031410 cytoplasmic vesicle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3gsy, PDBe:3gsy, PDBj:3gsy
PDBsum3gsy
PubMed19570558
UniProtP30986|RETO_ESCCA Reticuline oxidase (Gene Name=BBE1)

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