Structure of PDB 4a6s Chain C Binding Site BS02

Receptor Information

>4a6s Chain C (length=121) Species: 208964 (Pseudomonas aeruginosa PAO1)

AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREH
PDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYND
VPGTYGNNSGSFSVNIGKDQS

Ligand information

• Ligand ID: GS9
• InChI: InChI=1S/C16H18O5S/c17-8-12-13(18)14(19)15(20)16(21-12)22-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13+,14+,15-,16+/m1/s1
• InChIKey: UTPJJZURVZIAID-CWVYHPPDSA-N
• SMILES:
  CACTVS 3.385: OC[CH]1O[CH](Sc2ccc3ccccc3c2)[CH](O)[CH](O)[CH]1O
  CACTVS 3.385: OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@H]1O
  ACDLabs 12.01: S(c1ccc2c(c1)cccc2)C3OC(C(O)C(O)C3O)CO
  OpenEye OEToolkits 1.9.2: c1ccc2cc(ccc2c1)SC3C(C(C(C(O3)CO)O)O)O
  OpenEye OEToolkits 1.9.2: c1ccc2cc(ccc2c1)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
• Formula: C16 H18 O5 S
• Name: naphthalen-2-yl 1-thio-beta-D-galactopyranoside;
  naphthalen-2-yl 1-thio-beta-D-galactoside;
  naphthalen-2-yl 1-thio-D-galactoside;
  naphthalen-2-yl 1-thio-galactoside
• ChEMBL: CHEMBL3590184
• ZINC: ZINC000095920922
• PDB chain: 4a6s Chain C Residue 1123

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4a6s Aromatic Thioglycoside Inhibitors Against the Virulence Factor Leca from Pseudomonas Aeruginosa.
• Resolution: 2.15 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: 1

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:4a6s, PDBe:4a6s, PDBj:4a6s
• PDBsum: 4a6s
• PubMed: 24057051
• UniProt: Q05097|PA1L_PSEAE PA-I galactophilic lectin (Gene Name=lecA)