Structure of PDB 6i5z Chain A Binding Site BS01

Receptor Information
>6i5z Chain A (length=342) Species: 3469 (Papaver somniferum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VCYLSETANLGKLICIPMALRAAMELNVFQLISKFGTDAKVSASEIASKM
PNAKNNPEAAMYLDRILRLLGASSILSVSTKLYGLTNSSCCLVPRQEDGV
SLVEELLFTSDKVVVDSFFKLKCVVEEKDSVPFEVAHGAKIFEYAATEPR
MNQVFNDGMAVFSIVVFEAVFRVYDGFLDMKELLDVGGGIGTSVSKIVAK
YPLIRGVNFDLPHVISVAPQYPGVEHVAGDMFEEVPKGQNMLLKWVLHDW
GDERCVKLLKNCWNSLPVGGKVLIIEFVLPNELGNNAESFNALIPDLLLM
ALNPGGKERTISEYDDLGKAAGFIKTIPIPISNGLHVIEFHK
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 chain6i5z Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6i5z Structure of Papaver somniferum O-Methyltransferase 1 Reveals Initiation of Noscapine Biosynthesis with Implications for Plant Natural Product Methylation
Resolution3.0 Å
Binding residue
(original residue number in PDB)		G235 D258 L259 D278 M279 K292
Binding residue
(residue number reindexed from 1)		G187 D210 L211 D230 M231 K244
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:6i5z, PDBe:6i5z, PDBj:6i5z
PDBsum6i5z
PubMed
UniProtI3V6A7|SOMT1_PAPSO Scoulerine-9-O-methyltransferase 1 (Gene Name=SOMT1)

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