Structure of PDB 6gky Chain B Binding Site BS02

Receptor Information
>6gky Chain B (length=351) Species: 3442 (Coptis japonica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTKKAAIVELLKQLELGLVPYDDIKQLIRRELARRLQWGYKPTYEEQIAE
IQNLTHSLRQMKIATEVETLDSQLYEIPIEFLKIMNGSNLKGSCCYFKED
STTLDEAEIAMLDLYCERAQIQDGQSVLDLGCGQGALTLHVAQKYKNCRV
TAVTNSVSQKEYIEEESRRRNLLNVEVKLADITTHEMAETYDRILVIELF
EHMKNYELLLRKISEWISKDGLLFLEHICHKTFAYHYEPLDDDDWFTEYV
FPAGTMIIPSASFFLYFQDDVSVVNHWTLSGKHFSRTNEEWLKRLDANLD
VIKPMFETLMGNEEEAVKLINYWRGFCLSGMEMFGYNNGEEWMASHVLFK
K
Ligand information
Ligand IDF2Z
InChIInChI=1S/C11H13NO3/c1-14-9-3-7-5-11(13)12-6-8(7)4-10(9)15-2/h3-4H,5-6H2,1-2H3,(H,12,13)
InChIKeyFRBTVJSVXIIDIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc2c(cc1OC)CNC(=O)C2
CACTVS 3.385COc1cc2CNC(=O)Cc2cc1OC
FormulaC11 H13 N O3
Name6,7-dimethoxy-2,4-dihydro-1~{H}-isoquinolin-3-one
ChEMBL
DrugBank
ZINCZINC000005208833
PDB chain6gky Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gky Structure and Biocatalytic Scope of Coclaurine N-Methyltransferase.
Resolution2.847 Å
Binding residue
(original residue number in PDB)		E204 F257 F290
Binding residue
(residue number reindexed from 1)		E198 F251 F284
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.115: (RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline N-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0030776 (RS)-1-benzyl-1,2,3,4-tetrahydroisoquinoline N-methyltransferase activity
Biological Process
GO:0032259 methylation

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Molecular Function
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Biological Process
External links
PDB RCSB:6gky, PDBe:6gky, PDBj:6gky
PDBsum6gky
PubMed29791083
UniProtQ948P7

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