Structure of PDB 2jdu Chain D Binding Site BS03

Receptor Information

>2jdu Chain D (length=114) Species: 287 (Pseudomonas aeruginosa)

ATQGVFTLPANTRFGVTAFANSSNTQTVNVLVNNETAATFSGQSTNNAVI
GTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDN
DYNDAVVVINWPLG

Ligand information

• Ligand ID: MFU
• InChI: InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7+/m0/s1
• InChIKey: OHWCAVRRXKJCRB-CXNFULCWSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC1C(C(C(C(O1)OC)O)O)O
  OpenEye OEToolkits 1.5.0: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O
  ACDLabs 10.04: OC1C(O)C(O)C(OC1OC)C
  CACTVS 3.341: CO[CH]1O[CH](C)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
• Formula: C7 H14 O5
• Name: methyl alpha-L-fucopyranoside;
  ALPHA-L-METHYL-FUCOSE;
  methyl 6-deoxy-alpha-L-galactopyranoside;
  methyl alpha-L-fucoside;
  methyl L-fucoside;
  methyl fucoside
• ChEMBL: CHEMBL1234282
• DrugBank: DB03879
• ZINC: ZINC000002509839
• PDB chain: 2jdu Chain D Residue 1117

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2jdu Engineering of Pa-Iil Lectin from Pseudomonas Aeruginosa - Unravelling the Role of the Specificity Loop for Sugar Preference.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): S22 S23 D96 D99 D101 D104
• Binding residue (residue number reindexed from 1): S22 S23 D96 D99 D101 D104
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.19uM
  PDBbind-CN: -logKd/Ki=6.72,Kd=0.19uM

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:2jdu, PDBe:2jdu, PDBj:2jdu
• PDBsum: 2jdu
• PubMed: 17540045
• UniProt: Q9HYN5