Structure of PDB 4lkf Chain A Binding Site BS01

Receptor Information

>4lkf Chain A (length=121) Species: 287 (Pseudomonas aeruginosa)

AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREH
PDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYND
VPGTYGNNSGSFSVNIGKDQS

Ligand information

• Ligand ID: GAL
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
• InChIKey: WQZGKKKJIJFFOK-FPRJBGLDSA-N
• SMILES:
  CACTVS 3.370: OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
  OpenEye OEToolkits 1.7.2: C(C1C(C(C(C(O1)O)O)O)O)O
  CACTVS 3.370: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  ACDLabs 12.01: OC1C(O)C(OC(O)C1O)CO
  OpenEye OEToolkits 1.7.2: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
• Formula: C6 H12 O6
• Name: beta-D-galactopyranose;
  beta-D-galactose;
  D-galactose;
  galactose
• ChEMBL: CHEMBL300520
• ZINC: ZINC000002597049
• PDB chain: 4lkf Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4lkf Structure-Based Optimization of the Terminal Tripeptide in Glycopeptide Dendrimer Inhibitors of Pseudomonas aeruginosa Biofilms Targeting LecA.
• Resolution: 1.64 Å
• Binding residue (original residue number in PDB): Y36 H50 Q53 D100 T104 N107
• Binding residue (residue number reindexed from 1): Y36 H50 Q53 D100 T104 N107
• Annotation score: 4
• Binding affinity: PDBbind-CN: -logKd/Ki=5.37,Kd=4.3uM

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

Biological Process

• GO:0007157 heterophilic cell-cell adhesion via plasma membrane cell adhesion molecules

Cellular Component

• GO:0005737 cytoplasm
• GO:0009986 cell surface
• GO:0042597 periplasmic space

External links

• PDB: RCSB:4lkf, PDBe:4lkf, PDBj:4lkf
• PDBsum: 4lkf
• PubMed: 24307364
• UniProt: Q05097|PA1L_PSEAE PA-I galactophilic lectin (Gene Name=lecA)