Structure of PDB 6i6m Chain A Binding Site BS02

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 IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain6i6m Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		F190 M207 S211 G235 D258 L259 M279 K292 W293
Binding residue
(residue number reindexed from 1)		F143 M160 S164 G188 D211 L212 M232 K245 W246
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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