Structure of PDB 3fwa Chain A Binding Site BS02

Receptor Information
>3fwa Chain A (length=497) Species: 3467 (Eschscholzia californica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLLSCLTFNGVRNHTVFSADSDSDFNRFLHLSIQNPLFQNSLISKPSAII
LPGSKEELSNTIRCIRKGSWTIRLRSGGHSYEGLSYTSDTPFILIDLMNL
NRVSIDLESETAWVESGSTLGELYYAITESSSKLGFTAGWAPTVGTGGHI
SGGGFGMMSRKYGLAADNVVDAILIDANGAILDRQAMGEDVFWAIRGGGG
GVWGAIYAWKIKLLPVPEKVTVFRVTKNVAIDEATSLLHKWQFVAEELEE
DFTLSVLGGADEKQVWLTMLGFHFGLKTVAKSTFDLLFPELGLVEEDYLE
MSWGESFAYLAGLETVSQLNNRFLKFDERAFKTKVDLTKEPLPSKAFYGL
LERLSKEPNGFIALNGFGGQMSKISSDFTPFPHRSGTRLMVEYIVAWNQS
EQKKKTEFLDWLEKVYEFMKPFVSKNPRLGYVNHIDLDLGGIDWGNKTVV
NNAIEISRSWGESYFLSNYERLIRAKTLIDPNNVFNHPQSIPPMANF
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 chain3fwa 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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PDB3fwa A concerted mechanism for berberine bridge enzyme.
Resolution1.496 Å
Binding residue
(original residue number in PDB)		Y106 W165 L282 F351 E417
Binding residue
(residue number reindexed from 1)		Y81 W140 L257 F326 E392
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:3fwa, PDBe:3fwa, PDBj:3fwa
PDBsum3fwa
PubMed
UniProtP30986|RETO_ESCCA Reticuline oxidase (Gene Name=BBE1)

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