Structure of PDB 8ekk Chain C Binding Site BS01

Receptor Information
>8ekk Chain C (length=533) Species: 645463 (Clostridioides difficile R20291) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDLDTDNDNIPDSYERNGYTIKDLIAVKWEDSFAEQGYKKYVSNYLESNT
AGDPYTDYEKASGSFDKAIKTEARDPLVAAYPIVGVGMEKLIISTNEHAS
TDQGKTVSRATAVQDSNGESWNTGLSINKGESAYINANVRYYNTGTAPMY
KVTPTTNLVLDGDTLSTIKAQENQIGNNLSPGDTYPKKGLSPLALNTMDQ
FSSRLIPINYDQLKKLDAGKQIKLETTQVSGNFGTKNSSGQIVTEGNSWS
DYISQIDSISASIILDTENESYERRVTAKNLQDPEDKTPELTIGEAIEKA
FGATKKDGLLYFNDIPIDESCVELIFDDNTANKIKDSLKTLSDKKIYNVK
LERGMNILIKTPTYFTNFDDYNNYPSTIPMSELKPYKRYVFSGYSGYTKF
SYEFETTENLSITELNSVKIPTDQEIMDAHKIYFADLNTYINGMYFAPTQ
TNKEALDYIQKYRVEATLQYSGFKDIGTKDKEMRNYLGDPNQPKTNYVNL
RSYFTGGENIMTYKKLRIYAITPDDRELLVLSV
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain8ekk Chain C Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ekk Calcium-mediated Pore Formation of Clostridioides difficile Binary Toxin
Resolution3.28 Å
Binding residue
(original residue number in PDB)		D222 D224 E231 N260 E263 D273
Binding residue
(residue number reindexed from 1)		D6 D8 E15 N44 E47 D57
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0051260 protein homooligomerization
Cellular Component
GO:0005576 extracellular region

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Biological Process
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Cellular Component
External links
PDB RCSB:8ekk, PDBe:8ekk, PDBj:8ekk
PDBsum8ekk
PubMed
UniProtA0A9R0BM17

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