Structure of PDB 5ln8 Chain A Binding Site BS01

Receptor Information

>5ln8 Chain A (length=123) Species: 630 (Yersinia enterocolitica)

FSVEFKATENEIVSGKLDADTPAFHLVMSDSGEHKGWNVRPTGASEGGQM
VSADGTRVDLHTNELSWDNDHWWIDDGSERVEATFFLAAGDEVKAGEYQF
TGRVEEYVPTVINSKDISATKTV

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: 5ln8 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ln8 Structural basis for Myf and Psa fimbriae-mediated tropism of pathogenic strains of Yersinia for host tissues.
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): K48 N51 D81 H84 W86 Y120 P128
• Binding residue (residue number reindexed from 1): K35 N38 D68 H71 W73 Y107 P109
• Annotation score: 4
• Binding affinity: MOAD: Kd=44.3mM

External links

• PDB: RCSB:5ln8, PDBe:5ln8, PDBj:5ln8
• PDBsum: 5ln8
• PubMed: 27507539
• UniProt: P33406|MYFA_YEREN Fimbrial protein MyfA (Gene Name=myfA)