Structure of PDB 6gkv Chain B Binding Site BS02

Receptor Information
>6gkv Chain B (length=347) Species: 3442 (Coptis japonica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAIVELLKQLELGLVPYDDIKQLIRRELARRLQWGYKPTYEEQIAEIQNL
THSLRQMKIATEVETLDSQLYEIPIEFLKIMNGSNLKGSCCYFKEDSTTL
DEAEIAMLDLYCERAQIQDGQSVLDLGCGQGALTLHVAQKYKNCRVTAVT
NSVSQKEYIEEESRRRNLLNVEVKLADITTHEMAETYDRILVIELFEHMK
NYELLLRKISEWISKDGLLFLEHICHKTFAYHYEPLDDDDWFTEYVFPAG
TMIIPSASFFLYFQDDVSVVNHWTLSGKHFSRTNEEWLKRLDANLDVIKP
MFETLMGNEEEAVKLINYWRGFCLSGMEMFGYNNGEEWMASHVLFKK
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 B Residue 402 [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 G98 S99 G137 C138 G139 N161 Q165 D187 I188 I203 E204
Binding residue
(residue number reindexed from 1)		Y71 G88 S89 G127 C128 G129 N151 Q155 D177 I178 I193 E194
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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