Structure of PDB 4pz0 Chain A Binding Site BS01

Receptor Information

>4pz0 Chain A (length=321) Species: 198094 (Bacillus anthracis str. Ames)

DKKKADDVKFAFIPKLTGVGFFTSGGEGAKEMGDKLGVQVKYDGPSEASV
SGQVKYINNFINQNYDALMVSSTSVDGLSQSLQRAKKKGMTVLTWDSDVN
PKDRSFYISQGTPDQLANLLIEMTSKQIGDKGKVAFFYSSPTVTDQNQWV
TKAKEIIKEKYPNWEIVTTQYGENNAQKSLSVGENILKTYPDINAVICPD
ATALPAMAQAAENLKMDKKVVVTGFSTPNVMRDYVKRGTVQQFGLWDVKQ
QGALATYVANEIVVKGKKLKVGDSFEVKGIGKVKVEPNSIQGYDYEAEGN
GIIVLPERVVFTKDNIDKYNF

Ligand information

• Ligand ID: PAV
• InChI: InChI=1S/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4+/m0/s1
• InChIKey: BVIYGXUQVXBHQS-IUYQGCFVSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C[C@@]1(C([C@H](CO1)O)(O)O)O
  CACTVS 3.341: C[C]1(O)OC[CH](O)C1(O)O
  CACTVS 3.341: C[C@@]1(O)OC[C@H](O)C1(O)O
  ACDLabs 10.04: OC1(O)C(O)(OCC1O)C
  OpenEye OEToolkits 1.5.0: CC1(C(C(CO1)O)(O)O)O
• Formula: C5 H10 O5
• Name: (2R,4S)-2-methyl-2,3,3,4-tetrahydroxytetrahydrofuran
• ChEMBL: CHEMBL1235140
• DrugBank: DB04346
• PDB chain: 4pz0 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4pz0 The crystal structure of a solute binding protein from Bacillus anthracis str. Ames in complex with quorum-sensing signal autoinducer-2 (AI-2).
• Resolution: 1.25 Å
• Binding residue (original residue number in PDB): K41 F47 D122 D171 Q172 W175 P225 D226 A227 W272
• Binding residue (residue number reindexed from 1): K15 F21 D96 D145 Q146 W149 P199 D200 A201 W246
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0030246 carbohydrate binding

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space
• GO:0043190 ATP-binding cassette (ABC) transporter complex

External links

• PDB: RCSB:4pz0, PDBe:4pz0, PDBj:4pz0
• PDBsum: 4pz0
• UniProt: A0A6H3AKG3