Structure of PDB 5may Chain B Binding Site BS03

Receptor Information

>5may Chain B (length=114) Species: 208963 (Pseudomonas aeruginosa UCBPP-PA14)

ATQGVFTLPANTQFGVTAFANSAGTQTVNVQVNNETVATFTGQSTNNAII
GSKVLNSGGGGKVQILVSVNGRSSDLVSAQVILANELNFALVGSEDSTDN
DYNDAVVVINWPLG

Ligand information

• Ligand ID: FUL
• 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-KGJVWPDLSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)C
  CACTVS 3.341: C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O
  OpenEye OEToolkits 1.5.0: CC1C(C(C(C(O1)O)O)O)O
  CACTVS 3.341: C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
• Formula: C6 H12 O5
• Name: beta-L-fucopyranose;
  beta-L-fucose;
  6-deoxy-beta-L-galactopyranose;
  L-fucose;
  fucose;
  6-DEOXY-BETA-L-GALACTOSE
• ChEMBL: CHEMBL1230861
• DrugBank: DB03283
• ZINC: ZINC000001532813
• PDB chain: 5may Chain B Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5may Glycomimetic, Orally Bioavailable LecB Inhibitors Block Biofilm Formation of Pseudomonas aeruginosa.
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): N21 S22 A23 D96 D99 D101 D104
• Binding residue (residue number reindexed from 1): N21 S22 A23 D96 D99 D101 D104
• Annotation score: 4
• Binding affinity: PDBbind-CN: -logKd/Ki=6.48,Kd=0.328uM

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding
• GO:0046872 metal ion binding

External links

• PDB: RCSB:5may, PDBe:5may, PDBj:5may
• PDBsum: 5may
• PubMed: 29272578
• UniProt: A0A0H2ZE85