Structure of PDB 6nej Chain B Binding Site BS01

Receptor Information
>6nej Chain B (length=346) Species: 150095 (Thalictrum flavum subsp. glaucum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMALQEGVNYLSGLGLSRLICLPMALRAAIELNVFEIIFQAGPEAQLS
PAEIVAKIPTKNPNAAIALDRILRMLGASSILSVTTGRVYGLTEESRCLV
ADKNGVSVVPMLLFTSDKAVVESFYNIKDVVLEEGVIPFDRTHGMDFFAY
AGKEVNKSFNQAMGAGSTIAFDEVFKVYKGFHDLKELVNVGGGIGTSLSN
IIFKYPHIKGINFELPHVIADAPNYPGVEHIAGNMFEGVPNAQNILLKWV
LHDWDDERSIKILQNCWKALPEGGTVIVVEFVLPQILGNNAESFNALTPD
LLMMTLNPGGKERTTTEFDGLAKAAGFAETKFFPISQGLHVMEFHK
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 chain6nej Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6nej Structural and functional characterization of the scoulerine 9-O methyltransferase from Thalictrum flavum.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L13 G14 S16
Binding residue
(residue number reindexed from 1)		L16 G17 S19
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.117: (S)-scoulerine 9-O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0030777 (S)-scoulerine 9-O-methyltransferase activity
GO:0046983 protein dimerization activity
Biological Process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6nej, PDBe:6nej, PDBj:6nej
PDBsum6nej
PubMed
UniProtQ5C9L2

[Back to BioLiP]