Structure of PDB 5lne Chain A Binding Site BS01

Receptor Information

>5lne Chain A (length=152) Species: 562 (Escherichia coli)

FSCNVDGGSSIGAGTTSVYVNLDPVIQPGQNLVVDLSQHISCWNDYGGWY
DTDHINLVQGSAFAGLQSYKGSLYWNNVTYPFPLTTNTNVLDIGDKTPMP
LPLKLYITPVGVVIKAGEVIARIHMYKIATLGSGNPRNFTWNIISNNSVV
MP

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: 5lne Chain C Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5lne Inflammation-Induced Adhesin-Receptor Interaction Provides a Fitness Advantage to Uropathogenic E. coli during Chronic Infection.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): F1 N44 D45 D51 D53 K132 A134
• Binding residue (residue number reindexed from 1): F1 N44 D45 D51 D53 K127 A129
• Annotation score: 4
• Binding affinity: PDBbind-CN: -logKd/Ki=4.76,Kd=17.43uM

Gene Ontology

Biological Process

• GO:0007155 cell adhesion

Cellular Component

• GO:0009289 pilus

External links

• PDB: RCSB:5lne, PDBe:5lne, PDBj:5lne
• PDBsum: 5lne
• PubMed: 27667696
• UniProt: A0A0H2V7F6