Structure of PDB 4dmo Chain B Binding Site BS01

Receptor Information

>4dmo Chain B (length=253) Species: 226900 (Bacillus cereus ATCC 14579)

MTDFQKQFFARLHIEEKDTVSFEDLSNIMYAMAQTVPFENLNILEKNFKE
ISKENLKEKILVNNRGGLCYELNPTMYYFLKDSGFDVHLVSGTVYNAANS
IWAVDSGHIATVLTHHNELYLIEVGFGSYLPLAPVPFLGEVIHSATGDYR
IRKEMTEKGNYILEMRKDDWTLGYAFYIEEVDEEKANTAQKIIVEHEGSP
FNKVPLIVKLTEDGHASLTKDSLTVAKNGKKTKETVTDMQYTNLLHSKFG
ITL

Ligand information

• Ligand ID: KH2
• InChI: InChI=1S/C9H19NO3S/c1-10(6-3-2-4-7-10)8-5-9-14(11,12)13/h2-9H2,1H3
• InChIKey: DQNQWAVIDNVATL-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: [O-]S(=O)(=O)CCC[N+]1(CCCCC1)C
  OpenEye OEToolkits 1.7.6: C[N+]1(CCCCC1)CCCS(=O)(=O)[O-]
  CACTVS 3.370: C[N+]1(CCCCC1)CCC[S]([O-])(=O)=O
• Formula: C9 H19 N O3 S
• Name: 3-(1-methylpiperidinium-1-yl)propane-1-sulfonate
• PDB chain: 4dmo Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4dmo Structural and Biochemical Characterization of an Active Arylamine N-Acetyltransferase Possessing a Non-canonical Cys-His-Glu Catalytic Triad.
• Resolution: 2.14 Å
• Binding residue (original residue number in PDB): Y95 W102 L182
• Binding residue (residue number reindexed from 1): Y95 W102 L172
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): E39 N64 C69 H108 E123
• Catalytic site (residue number reindexed from 1): E39 N64 C69 H108 E123
• Enzyme Commision number: 2.3.1.118: N-hydroxyarylamine O-acetyltransferase.

Gene Ontology

Molecular Function

• GO:0016407 acetyltransferase activity
• GO:0016746 acyltransferase activity
• GO:0046990 N-hydroxyarylamine O-acetyltransferase activity

External links

• PDB: RCSB:4dmo, PDBe:4dmo, PDBj:4dmo
• PDBsum: 4dmo
• PubMed: 23770703
• UniProt: Q81AS3