Structure of PDB 8ri0 Chain A Binding Site BS01

Receptor Information

>8ri0 Chain A (length=172) Species: 768670 (Calditerrivibrio nitroreducens DSM 19672)

YNIYVALMHYPMRDKEGKVVTTSITNMDLHDISRSCRTFGVKNYFVVNPM
PAQREIASRVVRHWIEAFEYTIITDSLASVIKSIEEKESGSPIIIATTAR
YQQKAISIEKLKEIADRPILLLFGTGWGFVDDILEFADYVLKPIHGVGDF
NHLSVRSAVAIYLDRINRSFQE

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: 8ri0 Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ri0 Are there double knots in proteins? Prediction and in vitro verification based on TrmD-Tm1570 fusion from C. nitroreducens. To be published
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): T356 A357 F381 G382 G384 W385 G386 I402 N409 V413 A416 Y420
• Binding residue (residue number reindexed from 1): T98 A99 F123 G124 G126 W127 G128 I144 N151 V155 A158 Y162
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 2.1.1.228: tRNA (guanine(37)-N(1))-methyltransferase.

External links

• PDB: RCSB:8ri0, PDBe:8ri0, PDBj:8ri0
• PDBsum: 8ri0
• UniProt: E4THH1