Structure of PDB 6gkv Chain A Binding Site BS01

Receptor Information
>6gkv Chain A (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 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 chain6gkv Chain A Residue 501 [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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PDB6gkv Structure and Biocatalytic Scope of Coclaurine N-Methyltransferase.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		Y81 S99 G137 G139 N161 Q165 I188 I203 L205 M209
Binding residue
(residue number reindexed from 1)		Y75 S93 G131 G133 N155 Q159 I182 I197 L199 M203
Annotation score5
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6gkv, PDBe:6gkv, PDBj:6gkv
PDBsum6gkv
PubMed29791083
UniProtQ948P7

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