Structure of PDB 6x3c Chain A Binding Site BS01

Receptor Information

>6x3c Chain A (length=207) Species: 1280 (Staphylococcus aureus)

HGPDPENILPIKGNRNLQFIKPTITNENILVGEYSYYDSKRGESFEDQVL
YHYEVIGDKLIIGRFCSIGPGTTFIMNGANHRMDGSTYPFHLFRMGWEKY
MPSLKDLPLKGDIEIGNDVWIGRDVTIMPGVKIGDGAIIAAEAVVTKNVA
PYSIVGGNPLKFIRKRFSDGVIEEWLALQWWNLDMKIINENLPFIINGDI
EMLKRKR

Ligand information

• Ligand ID: SXA
• InChI: InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m1/s1
• InChIKey: AJFWMDFTVVFMHY-LLVKDONJSA-N
• SMILES:
  CACTVS 3.341: CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
  CACTVS 3.341: CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
  OpenEye OEToolkits 1.5.0: CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
  OpenEye OEToolkits 1.5.0: CC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O
  ACDLabs 10.04: O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)C
• Formula: C13 H25 N2 O8 P S
• Name: THIOACETIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER
• ZINC: ZINC000013522304
• PDB chain: 6x3c Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6x3c Synthetic group A streptogramin antibiotics that overcome Vat resistance.
• Resolution: 3.05 Å
• Binding residue (original residue number in PDB): G75 W126 G128 R129 A146 A147
• Binding residue (residue number reindexed from 1): G69 W120 G122 R123 A140 A141
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.3.1.-

Gene Ontology

Molecular Function

• GO:0016740 transferase activity
• GO:0016746 acyltransferase activity

Biological Process

• GO:0046677 response to antibiotic

External links

• PDB: RCSB:6x3c, PDBe:6x3c, PDBj:6x3c
• PDBsum: 6x3c
• PubMed: 32968273
• UniProt: P26839|VATA_STAAU Virginiamycin A acetyltransferase (Gene Name=vat)