Structure of PDB 4ee2 Chain A Binding Site BS01

Receptor Information
>4ee2 Chain A (length=701) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSQGLLGYYFSDLNFQAPMVVTSSTTGDLSIPSSELENIPSENQYFQSAI
WSGFIKVKKSDEYTFATSADNHVTMWVDDQEVINKASNSNKIRLEKGRLY
QIKIQYQRENPTEKGLDFKLYWTDSQNKKEVISSDNLQLPELKQKSSNSR
KKRSTSAGPTVPDRDNDGIPDSLEVEGYTVDVKNKRTFLSPWISNIHEKK
GLTKYKSSPEKWSTASDPYSDFEKVTGRIDKNVSPEARHPLVAAYPIVHV
DMENIILSKNEDQSTQNTDSQTRTISKNTSTSRTHTSAGFSNSNSSTVAI
DHSLSLAGERTWAETMGLNTADTARLNANIRYVNTGTAPIYNVLPTTSLV
LGKNQTLATIKAKENQLSQILAPNNYYPSKNLAPIALNAQDDFSSTPITM
NYNQFLELEKTMQLRLDTDQVYGNIATYNFENGRVRVDTGSNWSEVLPQI
QETTARIIFNGKDLNLVERRIAAVNPSDPLETTKPDMTLKEALKIAFGFN
EPNGNLQYQGKDITEFDFNFDQQTSQNIKNQLAELNATNIYTVLDKIKLN
AKMNILIRDKRFHYDRNNIAVGADESVVKEAHREVINSSTEGLLLNIDKD
IRKILSGYIVEIEDTEGLKEVINDRYDMLNISSLRQDGKTFIDFKKYNDK
LPLYISNPNYKVNVYAVTKENTIINPSENGDTSTNGIKKILIFSKKGYEI
G
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 chain4ee2 Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ee2 Anthrax toxin protective antigen integrates poly-gamma-D-glutamate and pH signals to sense the optimal environment for channel formation.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		D179 D181 E188 S222 K225 D235
Binding residue
(residue number reindexed from 1)		D165 D167 E174 S208 K211 D221
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0090729 toxin activity
Biological Process
GO:0043409 negative regulation of MAPK cascade
GO:0044533 positive regulation of apoptotic process in another organism
GO:0051260 protein homooligomerization
Cellular Component
GO:0005576 extracellular region
GO:0016020 membrane
GO:0020002 host cell plasma membrane
GO:0044164 host cell cytosol
GO:0044174 host cell endosome
GO:0044175 host cell endosome membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ee2, PDBe:4ee2, PDBj:4ee2
PDBsum4ee2
PubMed23100533
UniProtP13423|PAG_BACAN Protective antigen (Gene Name=pagA)

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