Structure of PDB 5bp5 Chain A Binding Site BS01

Receptor Information

>5bp5 Chain A (length=286) Species: 1491 (Clostridium botulinum)

NSLNDKIVTISCKADTNLFFYQVAGNVSLFQQTRNYLERWRLIYDSNKAA
YKIKSMDIHNTNLVLTWNAPTHNISTQQDSNADNQYWLLLKDIGNNSFII
ASYKNPNLVLYADTVARNLKLSTLNNSNYIKFIIEDYIISDLNNFTCKIS
PILDLNKVVQQVDVTNLNVNLYTWDYGRNQKWTIRYNEEKAAYQFFNTIL
SNGVLTWIFSNGNTVRVSSSNDQNNDAQYWLINPVSDTDETYTITNLRDT
TKALDLYGGQTANGTAIQVFNYHGDDNQKWNIRNPP

Ligand information

• Ligand ID: IPT
• InChI: InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1
• InChIKey: BPHPUYQFMNQIOC-NXRLNHOXSA-N
• SMILES:
  CACTVS 3.341: CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
  ACDLabs 10.04: S(C(C)C)C1OC(C(O)C(O)C1O)CO
  OpenEye OEToolkits 1.5.0: CC(C)S[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
  OpenEye OEToolkits 1.5.0: CC(C)SC1C(C(C(C(O1)CO)O)O)O
  CACTVS 3.341: CC(C)S[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
• Formula: C9 H18 O5 S
• Name: 1-methylethyl 1-thio-beta-D-galactopyranoside;
  ISOPROPYL-1-BETA-D-THIOGALACTOSIDE;
  1-(ISOPROPYLTHIO)-BETA-GALACTOPYRANSIDE;
  1-methylethyl 1-thio-beta-D-galactoside;
  1-methylethyl 1-thio-D-galactoside;
  1-methylethyl 1-thio-galactoside
• DrugBank: DB01862
• ZINC: ZINC000004261913
• PDB chain: 5bp5 Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5bp5 Inhibiting oral intoxication of botulinum neurotoxin A complex by carbohydrate receptor mimics.
• Resolution: 2.18 Å
• Binding residue (original residue number in PDB): D263 Y265 G266 Q276 F278 H281 N285
• Binding residue (residue number reindexed from 1): D255 Y257 G258 Q268 F270 H273 N277
• Annotation score: 1

External links

• PDB: RCSB:5bp5, PDBe:5bp5, PDBj:5bp5
• PDBsum: 5bp5
• PubMed: 26272706
• UniProt: Q45871