Structure of PDB 6c8r Chain B Binding Site BS01

Receptor Information
>6c8r Chain B (length=356) Species: 4058 (Catharanthus roseus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVEAHPMKGGDDSHSYSQNSCYQKGVIDAAKAVIVEAVNEKLDLENNPIF
DPIKPFRIADFGCSTGPNTFHAMQNIVESVETKYKSLQKTPEFHVFFNDH
VNNDFNVLFRSLPPNREFFAAGVPGSFYTRVFPKNSIHFAHCSYALHWLS
KVPKEIQDKNSLAYNKGRIHYTGTEKHVVKAYFGQFQRDFEGFLKARAQE
IVVGGLMVIQIPGLPSGEVLFSRTGAGLLHFLLGTSLMELVNKGIINEES
VDSFNLPQYHPSVEDLEMVIEMNDCFTIERVGTLPHPMKNLPFDVQRTSL
QVRAIMECILTEHFGENILDPLFEIYTKNLQENFHVFDKEIRKDADLYLV
LKRKGN
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 chain6c8r Chain B Residue 401 [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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PDB6c8r Loganic Acid Methyltransferase: Insights into the Specificity of Methylation on an Iridoid Glycoside.
Resolution1.951 Å
Binding residue
(original residue number in PDB)		M22 Y31 G77 S79 N83 D114 H115 S141 F142 Y143 S158 Y159
Binding residue
(residue number reindexed from 1)		M7 Y16 G62 S64 N68 D99 H100 S126 F127 Y128 S143 Y144
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.50: loganate O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0030749 loganate O-methyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0032259 methylation
GO:0035834 indole alkaloid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6c8r, PDBe:6c8r, PDBj:6c8r
PDBsum6c8r
PubMed29399933
UniProtB2KPR3|LAMT_CATRO Loganic acid O-methyltransferase (Gene Name=LAMT)

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