Structure of PDB 6i6m Chain A Binding Site BS01

Receptor Information
>6i6m Chain A (length=343) Species: 3469 (Papaver somniferum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VCYLSETANLGKLICIPMALRAAMELNVFQLISKFGTDAKVSASEIASKM
PNAKNNPEAAMYLDRILRLLGASSILSVSTEKLYGLTNSSCCLVPRQEDG
VSLVEELLFTSDKVVVDSFFKLKCVVEEKDSVPFEVAHGAKIFEYAATEP
RMNQVFNDGMAVFSIVVFEAVFRVYDGFLDMKELLDVGGGIGTSVSKIVA
KYPLIRGVNFDLPHVISVAPQYPGVEHVAGDMFEEVPKGQNMLLKWVLHA
WGDERCVKLLKNCWNSLPVGGKVLIIEFVLPNELGNNAESFNALIPDLLL
MALNPGGKERTISEYDDLGKAAGFIKTIPIPISNGLHVIEFHK
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 chain6i6m 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

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PDB6i6m Structure of Papaver somniferum O-Methyltransferase 1 Reveals Initiation of Noscapine Biosynthesis with Implications for Plant Natural Product Methylation
Resolution1.2 Å
Binding residue
(original residue number in PDB)		E153 T157 F203 M207 F210 W293 H296 F325 N339 I342 P343 L347
Binding residue
(residue number reindexed from 1)		E106 T110 F156 M160 F163 W246 H249 F278 N292 I295 P296 L300
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.-
2.1.1.117: (S)-scoulerine 9-O-methyltransferase.
2.1.1.89: tetrahydrocolumbamine 2-O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0030762 tetrahydrocolumbamine 2-O-methyltransferase activity
GO:0030777 (S)-scoulerine 9-O-methyltransferase activity
GO:0046983 protein dimerization activity
Biological Process
GO:0009708 benzyl isoquinoline alkaloid biosynthetic process
GO:0009820 alkaloid metabolic process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6i6m, PDBe:6i6m, PDBj:6i6m
PDBsum6i6m
PubMed
UniProtI3V6A7|SOMT1_PAPSO Scoulerine-9-O-methyltransferase 1 (Gene Name=SOMT1)

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