Structure of PDB 6qoo Chain B Binding Site BS01

Receptor Information

>6qoo Chain B (length=217) Species: 36809 (Mycobacteroides abscessus)

SMKIDVVTIFPEYLQPVRQSLPGKAIDAGLVDVAVHDLRRWTHDVHKSVD
DSPYGGGPGMVMKPTVWGDALDEICTSETLLVVPTPAGYPFTQETAWQWS
TEDHLVIACGRYEGIDQRVADDAATRMRVREVSIGDYVLNGGEAAALVII
EAVLRLVPGVMASLLEGPSYTRPPSWRGMDVPPVLLSGDHAKIAAWRAEQ
SRQRTIERRPDLLGFDS

Ligand information

• Ligand ID: JAB
• InChI: InChI=1S/C4H4N2OS/c5-4(8)3-1-2-6-7-3/h1-2H,(H2,5,8)
• InChIKey: CEDRGDFENMZKCQ-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cnoc1C(=S)N
  CACTVS 3.385: NC(=S)c1oncc1
• Formula: C4 H4 N2 O S
• Name: 1,2-oxazole-5-carbothioamide
• ZINC: ZINC000002565045
• PDB chain: 6qoo Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6qoo Fragment-based discovery of a new class of inhibitors targeting mycobacterial tRNA modification.
• Resolution: 1.94 Å
• Binding residue (original residue number in PDB): T84 P85 S132 I133 L138 G140
• Binding residue (residue number reindexed from 1): T85 P86 S133 I134 L139 G141
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): P85 E112 R154
• Catalytic site (residue number reindexed from 1): P86 E113 R155
• Enzyme Commision number: 2.1.1.228: tRNA (guanine(37)-N(1))-methyltransferase.

Gene Ontology

Molecular Function

• GO:0008168 methyltransferase activity
• GO:0052906 tRNA (guanine(37)-N1)-methyltransferase activity

Biological Process

• GO:0002939 tRNA N1-guanine methylation
• GO:0006400 tRNA modification
• GO:0008033 tRNA processing
• GO:0032259 methylation

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol

External links

• PDB: RCSB:6qoo, PDBe:6qoo, PDBj:6qoo
• PDBsum: 6qoo
• PubMed: 32602532
• UniProt: B1MDI3