Structure of PDB 4dxg Chain A Binding Site BS03

Receptor Information

>4dxg Chain A (length=194) Species: 426430 (Staphylococcus aureus subsp. aureus str. Newman)

EINPKFKDLRAYYTKPSLEFKNEIGIILKKWTTIRFMNVVPDYFIYKIAL
VGKDDKKYGEGVHRNVDVFVVLEENNYNLEKYSVGGITKSNSKKVDHKAG
VRITKEDNKGTISHDVSEFKITKEQISLKELDFKLRKQLIEKNNLYGNVG
SGKIVIKMKNGGKYTFELHKKLQENRMADVIDGTNIDNIEVNIK

Ligand information

• Ligand ID: FUC
• InChI: InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1
• InChIKey: SHZGCJCMOBCMKK-SXUWKVJYSA-N
• SMILES:
  CACTVS 3.341: C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)C
  OpenEye OEToolkits 1.5.0: CC1C(C(C(C(O1)O)O)O)O
  OpenEye OEToolkits 1.5.0: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O
  CACTVS 3.341: C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
• Formula: C6 H12 O5
• Name: alpha-L-fucopyranose;
  alpha-L-fucose;
  6-deoxy-alpha-L-galactopyranose;
  L-fucose;
  fucose
• ChEMBL: CHEMBL1232862
• DrugBank: DB04473
• ZINC: ZINC000001532814
• PDB chain: 4dxg Chain B Residue 4

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4dxg Structural and functional properties of staphylococcal superantigen-like protein 4
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): E173 K176 Q179
• Binding residue (residue number reindexed from 1): E167 K170 Q173
• Annotation score: 4
• Binding affinity: PDBbind-CN: -logKd/Ki=7.06,Kd=87.0nM

Gene Ontology

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:4dxg, PDBe:4dxg, PDBj:4dxg
• PDBsum: 4dxg
• PubMed: 22949551
• UniProt: A0A0H3K6A3|SSL4_STAAE Staphylococcal superantigen-like 4 (Gene Name=ssl4)