Structure of PDB 6u3f Chain A Binding Site BS02

Receptor Information

>6u3f Chain A (length=293) Species: 1280 (Staphylococcus aureus)

AQHITPVSEKKVDDKITLYKTTATSDSDKLKISQILTFNFIKDKSYDKDT
LILKAAGNIYSGYTKPNPKDTISSQFYWGSKYNISINSDSNDSVNVVDYA
PKNQNEEFQVQQTVGYSYGGDINISNGLSFSETINYKQESYRTSLDKRTN
FKKIGWDVEAHKIMNNGWGPYGRDSYHSTYGNEMFLGSRQSNLNAGQNFL
EYHKMPVLSRGNFNPEFIGVLSRKQNAAKKSKITVTYQREMDRYTNFWNQ
LHWIGNNYKDENRATHTSIYEVDWENHTVKLIDTQSKEKNPMS

Ligand information

• Ligand ID: PQJ
• InChI: InChI=1S/C19H43NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-23-25(21,22)24-19-17-20(2,3)4/h5-19H2,1-4H3,(H,21,22)
• InChIKey: JOPCRKJIQSCIFM-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCCCCCCCCCCCCCOP(=O)(O)OCC[N](C)(C)C
  CACTVS 3.385: CCCCCCCCCCCCCCO[P](O)(=O)OCC[N](C)(C)C
• Formula: C19 H43 N O4 P
• Name: fos-choline-14;
  tetradecyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate
• PDB chain: 6u3f Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6u3f Structure-based discovery of a small-molecule inhibitor of methicillin-resistantStaphylococcus aureusvirulence.
• Resolution: 1.78 Å
• Binding residue (original residue number in PDB): T71 N200 L201 N202 W256
• Binding residue (residue number reindexed from 1): T71 N192 L193 N194 W248
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0051715 cytolysis in another organism

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:6u3f, PDBe:6u3f, PDBj:6u3f
• PDBsum: 6u3f
• PubMed: 32179646
• UniProt: Q5FBD2