Structure of PDB 5a3o Chain B Binding Site BS03

Receptor Information

>5a3o Chain B (length=114) Species: 208964 (Pseudomonas aeruginosa PAO1)

ATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVI
GTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDN
DYNDAVVVINWPLG

Ligand information

• Ligand ID: MMA
• InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1
• InChIKey: HOVAGTYPODGVJG-VEIUFWFVSA-N
• SMILES:
  CACTVS 3.341: CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
  ACDLabs 10.04: OC1C(O)C(O)C(OC1OC)CO
  OpenEye OEToolkits 1.5.0: CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
  CACTVS 3.341: CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: COC1C(C(C(C(O1)CO)O)O)O
• Formula: C7 H14 O6
• Name: methyl alpha-D-mannopyranoside;
  O1-METHYL-MANNOSE;
  methyl alpha-D-mannoside;
  methyl D-mannoside;
  methyl mannoside
• ChEMBL: CHEMBL195368
• DrugBank: DB01979
• ZINC: ZINC000004261920
• PDB chain: 5a3o Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5a3o Cinnamide Derivatives of D-Mannose as Inhibitors of the Bacterial Virulence Factor Lecb from Pseudomonas Aeruginosa
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): N21 S22 S23 D96 D99 D101 D104
• Binding residue (residue number reindexed from 1): N21 S22 S23 D96 D99 D101 D104
• Annotation score: 4
• Binding affinity: PDBbind-CN: -logKd/Ki=4.73,Kd=18.5uM

Gene Ontology

Molecular Function

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

Biological Process

• GO:0044010 single-species biofilm formation

External links

• PDB: RCSB:5a3o, PDBe:5a3o, PDBj:5a3o
• PDBsum: 5a3o
• PubMed: 27308201
• UniProt: Q9HYN5