Structure of PDB 8tjj Chain B Binding Site BS01

Receptor Information

>8tjj Chain B (length=320) Species: 77133 (uncultured bacterium)

PAIDRLLQIATGFMASKVLLVAASLGLFTELAAGPLRGEELRARLRLHPR
SARDFFDTLVALGVLERTNGAYANTPATAQYLVRGKSAYLGGLLEMSDAR
MYELWGRLDEGLRTGNPQNEIRTGRLDAFQQAMTGLSMRSAHALAEAIDW
SAYRTVADIGCAEGTVLIHLLERHPHLRGTGFDLAAVRPSFQRRHEESGL
GDRLAFRAGDFFAEPLPQADALVFGHILSNWALPKAKTLLRKAHEALPEG
GIVVIYETLIDDERRENVPGLLMSLTMLLETPGGFEYTGADCREWLADAG
FRESRVQYLAGPESMVIATK

Ligand information

• Ligand ID: SAM
• InChI: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
• InChIKey: MEFKEPWMEQBLKI-FCKMPRQPSA-N
• SMILES:
  CACTVS 3.341: C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
  CACTVS 3.341: C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
  ACDLabs 10.04: [O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C15 H22 N6 O5 S
• Name: S-ADENOSYLMETHIONINE
• ChEMBL: CHEMBL1235831
• PDB chain: 8tjj Chain B Residue 406

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8tjj Structure of methyltransferase RedM that forms the dimethylpyrrolinium of the bisindole reductasporine.
• Resolution: 1.82 Å
• Binding residue (original residue number in PDB): M157 S161 G184 A186 D207 L208 G233 D234 F235 G249 H250
• Binding residue (residue number reindexed from 1): M133 S137 G160 A162 D183 L184 G209 D210 F211 G225 H226
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0008168 methyltransferase activity
• GO:0008171 O-methyltransferase activity

External links

• PDB: RCSB:8tjj, PDBe:8tjj, PDBj:8tjj
• PDBsum: 8tjj
• PubMed: 38042494
• UniProt: A0A0F7G196