Structure of PDB 3fw9 Chain A Binding Site BS02

Receptor Information
>3fw9 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 IDSLX
InChIInChI=1S/C19H21NO4/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/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
InChIKeyKNWVMRVOBAFFMH-HNNXBMFYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Oc1c4c(ccc1OC)CC3c2c(cc(OC)c(O)c2)CCN3C4
CACTVS 3.341COc1ccc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc2c1O
OpenEye OEToolkits 1.5.0COc1ccc2c(c1O)CN3CCc4cc(c(cc4C3C2)O)OC
OpenEye OEToolkits 1.5.0COc1ccc2c(c1O)C[N@]3CCc4cc(c(cc4[C@@H]3C2)O)OC
CACTVS 3.341COc1ccc2C[CH]3N(CCc4cc(OC)c(O)cc34)Cc2c1O
FormulaC19 H21 N O4
Name(13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol;
(S)-scoulerine
ChEMBLCHEMBL1235966
DrugBank
ZINCZINC000028465419
PDB chain3fw9 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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PDB3fw9 A concerted mechanism for berberine bridge enzyme.
Resolution1.489 Å
Binding residue
(original residue number in PDB)		Y106 W165 L282 D352 F356 N390 E417
Binding residue
(residue number reindexed from 1)		Y81 W140 L257 D327 F331 N365 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:3fw9, PDBe:3fw9, PDBj:3fw9
PDBsum3fw9
PubMed
UniProtP30986|RETO_ESCCA Reticuline oxidase (Gene Name=BBE1)

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