Structure of PDB 3d2d Chain A Binding Site BS02

Receptor Information
>3d2d Chain A (length=500) Species: 3467 (Eschscholzia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEAGNDLLSCLTFNGVRNHTVFSADSDSDFNRFLHLSIQNPLFQNSLISK
PSAIILPGSKEELSNTIRCIRKGSWTIRLRSGGHSYEGLSYTSDTPFILI
DLMNLNRVSIDLESETAWVESGSTLGELYYAITESSSKLGFTAGWCPTVG
TGGHISGGGFGMMSRKYGLAADNVVDAILIDANGAILDRQAMGEDVFWAI
RGGGGGVWGAIYAWKIKLLPVPEKVTVFRVTKNVAIDEATSLLHKWQFVA
EELEEDFTLSVLGGADEKQVWLTMLGFHFGLKTVAKSTFDLLFPELGLVE
EDYLEMSWGESFAYLAGLETVSQLNNRFLKFDERAFKTKVDLTKEPLPSK
AFYGLLERLSKEPNGFIALNGFGGQMSKISSDFTPFPHRSGTRLMVEYIV
AWNQSEQKKKTEFLDWLEKVYEFMKPFVSKNPRLGYVNHIDLDLGGIDWG
NKTVVNNAIEISRSWGESYFLSNYERLIRAKTLIDPNNVFNHPQSIPPMA
Ligand information
Ligand IDREN
InChIInChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1
InChIKeyBHLYRWXGMIUIHG-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N@@]1CCc2cc(c(cc2[C@@H]1Cc3ccc(c(c3)O)OC)O)OC
ACDLabs 10.04O(c1ccc(cc1O)CC3c2c(cc(OC)c(O)c2)CCN3C)C
OpenEye OEToolkits 1.5.0CN1CCc2cc(c(cc2C1Cc3ccc(c(c3)O)OC)O)OC
CACTVS 3.341COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(O)cc23)cc1O
CACTVS 3.341COc1ccc(C[CH]2N(C)CCc3cc(OC)c(O)cc23)cc1O
FormulaC19 H23 N O4
Name(S)-reticuline;
(1S)-1-(3-hydroxy-4-methoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
ChEMBLCHEMBL235212
DrugBank
ZINCZINC000000895630
PDB chain3d2d Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3d2d A concerted mechanism for berberine bridge enzyme
Resolution2.796 Å
Binding residue
(original residue number in PDB)		Y106 W165 L282 D352 F356 A388 N390 E417
Binding residue
(residue number reindexed from 1)		Y86 W145 L262 D332 F336 A368 N370 E397
Annotation score5
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:3d2d, PDBe:3d2d, PDBj:3d2d
PDBsum3d2d
PubMed18953357
UniProtP30986|RETO_ESCCA Reticuline oxidase (Gene Name=BBE1)

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