Structure of PDB 4f8p Chain A Binding Site BS01

Receptor Information

>4f8p Chain A (length=141) Species: 632 (Yersinia pestis)

TFHVDFAPNTGEIFAGKQPGDVTMFTLTMGDTAPHGGWRLIPTGDSKGGY
MISADGDYVGLYSYMMSWVGIDNNWYINDDSPKDIKDHLYVKAGTVLKPT
TYKFTGRVEEYVFDNKQSTVINSKDVSGEVTVKQGLEHHHH

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: 4f8p Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4f8p Structural basis for the specific recognition of dual receptors by the homopolymeric pH 6 antigen (Psa) fimbriae of Yersinia pestis.
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): R41 D74 N76 Y78 N80 Y113
• Binding residue (residue number reindexed from 1): R39 D72 N74 Y76 N78 Y111
• Annotation score: 4
• Binding affinity: MOAD: ic50~40mM

External links

• PDB: RCSB:4f8p, PDBe:4f8p, PDBj:4f8p
• PDBsum: 4f8p
• PubMed: 23277582
• UniProt: P31522|PSAA_YERPE pH 6 antigen (Gene Name=psaA)