Structure of PDB 8ekk Chain E Binding Site BS02

Receptor Information

>8ekk Chain E (length=533) Species: 645463 (Clostridioides difficile R20291)

EDLDTDNDNIPDSYERNGYTIKDLIAVKWEDSFAEQGYKKYVSNYLESNT
AGDPYTDYEKASGSFDKAIKTEARDPLVAAYPIVGVGMEKLIISTNEHAS
TDQGKTVSRATAVQDSNGESWNTGLSINKGESAYINANVRYYNTGTAPMY
KVTPTTNLVLDGDTLSTIKAQENQIGNNLSPGDTYPKKGLSPLALNTMDQ
FSSRLIPINYDQLKKLDAGKQIKLETTQVSGNFGTKNSSGQIVTEGNSWS
DYISQIDSISASIILDTENESYERRVTAKNLQDPEDKTPELTIGEAIEKA
FGATKKDGLLYFNDIPIDESCVELIFDDNTANKIKDSLKTLSDKKIYNVK
LERGMNILIKTPTYFTNFDDYNNYPSTIPMSELKPYKRYVFSGYSGYTKF
SYEFETTENLSITELNSVKIPTDQEIMDAHKIYFADLNTYINGMYFAPTQ
TNKEALDYIQKYRVEATLQYSGFKDIGTKDKEMRNYLGDPNQPKTNYVNL
RSYFTGGENIMTYKKLRIYAITPDDRELLVLSV

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 8ekk Chain E Residue 902

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ekk Calcium-mediated Pore Formation of Clostridioides difficile Binary Toxin
• Resolution: 3.28 Å
• Binding residue (original residue number in PDB): D220 D222 D224 I226
• Binding residue (residue number reindexed from 1): D4 D6 D8 I10
• Annotation score: 4

Gene Ontology

Biological Process

• GO:0051260 protein homooligomerization

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:8ekk, PDBe:8ekk, PDBj:8ekk
• PDBsum: 8ekk
• UniProt: A0A9R0BM17