Structure of PDB 6orf Chain B Binding Site BS01

Receptor Information

>6orf Chain B (length=449) Species: 170187 (Streptococcus pneumoniae TIGR4)

KIKPHGPLPSQTQLAYLGDELAAFIHFGPNTFYDQEWGTGQEDPERFNPS
QLDAREWVRVLKETGFKKLILVVKHHDGFVLYPTAHTDYSVKVSPWRRGK
GDLLLEVSQAATEFDMDMGVYLSPWDAHSPLYHVDREADYNAYYLAQLKE
ILSNPNYGNAGKFAEVWMNGARGEGAQKVNYEFEKWFETIRDLQGDCLIF
STEGTSIRWIGNQRGYAGDPLWQKVNPDKLGTEAELNYLQHGDPSGTIFS
IGEADVSIRPGWFYHEDQDPKSLEELVEIYFHSVGRGTPLLLNIPPNQAG
LFDAKDIERLYEFATYRNELYKEDLALGAEVSGPALSADFACRHLTDGLE
TSSWASDADLPIQLELDLGSPKTFDVIELREDLKLGQRIAAFHVQVEVDG
VWQEFGSGHTVGYKRLLRGAVVEAQKIRVVITESQALPLLTKISLYKTP

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: 6orf Chain D Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6orf Two complementary alpha-fucosidases fromStreptococcus pneumoniaepromote complete degradation of host-derived carbohydrate antigens.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): H28 W39 H77 H78 Y123 N171 W264
• Binding residue (residue number reindexed from 1): H26 W37 H75 H76 Y121 N169 W262
• Annotation score: 5

Gene Ontology

Molecular Function

• GO:0004560 alpha-L-fucosidase activity

Biological Process

• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:6orf, PDBe:6orf, PDBj:6orf
• PDBsum: 6orf
• PubMed: 31266803
• UniProt: A0A0H2US78