Structure of PDB 8x46 Chain A Binding Site BS01

Receptor Information

>8x46 Chain A (length=269) Species: 70601 (Pyrococcus horikoshii OT3)

KMRDRLFFLLSKYGIRPRDSIGQHFLIIEDVIEKAIETANVNENDVILEV
GPGLGFLTDELAKRAKKVYTIEIDQKIIEILKKEYSWNNVKIIQGDAVRV
EWPKFNKVVSNIPYKISSPFTFKLLKTDFERAVVMYQLEFALRMVAKPGS
RNYSRLSLMAQALGNVEIVMKIGKGAFYPRPKVDSALVLIEPRKDKIVLN
ENLVKALFQHRRKTVPRALKDSIHMLGVSKDEIRGIINNVPHSNKRVFQL
YPEEVKDIEEYLKKHGIIS

Ligand information

• Ligand ID: SFG
• InChI: InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
• InChIKey: LMXOHSDXUQEUSF-YECHIGJVSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N
  OpenEye OEToolkits 1.7.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O)N
  CACTVS 3.370: N[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  CACTVS 3.370: N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  ACDLabs 12.01: O=C(O)C(N)CCC(N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C15 H23 N7 O5
• Name: SINEFUNGIN;
  ADENOSYL-ORNITHINE
• ChEMBL: CHEMBL1214186
• DrugBank: DB01910
• ZINC: ZINC000004217451
• PDB chain: 8x46 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8x46 Structural and functional characterization of archaeal DIMT1 unveils distinct protein dynamics essential for efficient catalysis.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): I42 G43 H45 G72 G74 I92 E93 I94 D117 A118 N132 P134 Y135
• Binding residue (residue number reindexed from 1): I21 G22 H24 G51 G53 I71 E72 I73 D96 A97 N111 P113 Y114
• Annotation score: 1

External links

• PDB: RCSB:8x46, PDBe:8x46, PDBj:8x46
• PDBsum: 8x46
• PubMed: 39146930
• UniProt: O59487|RSMA_PYRHO Probable ribosomal RNA small subunit methyltransferase A (Gene Name=rsmA)