Structure of PDB 5icf Chain A Binding Site BS02

Receptor Information
>5icf Chain A (length=352) Species: 150095 (Thalictrum flavum subsp. glaucum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMVMINKENLSSQAKLWNFIYGFADSLVLKSAVQLDLANIIHNHGSPMT
LSELSLHLPSQPVNQDALYRVLRYLVHMKLFTKSSIDGELRYGLAPPAKF
LVKGWDKCMLGAILTITDKDFMAPWHYLKEGILNDGSTSTAFEKALGTNI
WDYMAEHPEKNQLFNEGMANDTRLIMSALVKECSSMFDGITTIVDVGGGT
GTAVRNIAKAFPHIKCTVYDLPHVIADSPGYTEINSIQGDMFKYIPNADA
IMMKCILHDWDDKECIEILKRCKDAVPRDGGKVIIIDIILDVKSEHPYTK
MRLTLDLDMMLNTGGKERTEEEWKKLIHDAGYKGYKITHISAVQSVIEAY
PY
Ligand information
Ligand IDSAU
InChIInChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
InChIKeyINVGWHRKADIJHF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[n+]1cc2c(ccc3c2OCO3)c4c1c5cc6c(cc5cc4)OCO6
ACDLabs 12.01O1c3c(OC1)c2c[n+](c5c(c2cc3)ccc6cc4OCOc4cc56)C
CACTVS 3.370C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14
FormulaC20 H14 N O4
Name13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium;
Sanguinarine
ChEMBLCHEMBL417799
DrugBank
ZINCZINC000000000706
PDB chain5icf 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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PDB5icf Crystal structure of norcoclaurine-6-O-methyltransferase, a key rate-limiting step in the synthesis of benzylisoquinoline alkaloids.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		T113 F119 F140 F162 G165 M166 D169 D306 N310
Binding residue
(residue number reindexed from 1)		T115 F121 F142 F164 G167 M168 D171 D308 N312
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H256 D257 D285 E315
Catalytic site (residue number reindexed from 1) H258 D259 D287 E317
Enzyme Commision number 2.1.1.128: (RS)-norcoclaurine 6-O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0030786 (RS)-norcoclaurine 6-O-methyltransferase activity
GO:0046983 protein dimerization activity
Biological Process
GO:0009820 alkaloid metabolic process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5icf, PDBe:5icf, PDBj:5icf
PDBsum5icf
PubMed27232113
UniProtQ5C9L7|6OMT_THLFG (RS)-norcoclaurine 6-O-methyltransferase

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