Structure of PDB 3slj Chain A Binding Site BS01

Receptor Information
>3slj Chain A (length=305) Species: 83334 (Escherichia coli O157:H7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHANKEATRNAAALFSVDYKAFLNEVANLNKRMGDLRDINGEAGAWARI
MSGTGSASGGFSDNYTHVQVGVDKKHELDGLDLFTGFTVTHTDSSASADV
FSGKTKSVGAGLYASAMFDSGAYIDLIGKYVHHDNEYTATFAGLGTRDYS
THSWYAGAEAGYRYHVTEDAWIEPQAELVYGSVSGKQFAWKDQGMHLSMK
DKDYNPLIGRTGVDVGKSFSGKDWKVTARAGLGYQFDLLANGETVLRDAS
GEKRIKGEKDSRMLMSVGLNAEIRDNVRFGLEFEKSAFGKYNVDNAVNAN
FRYSF
Ligand information
Ligand IDC8E
InChIInChI=1S/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3
InChIKeyFEOZZFHAVXYAMB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(CCCCCCCC)CCOCCOCCOCCO
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCCOCCOCCOCCOCCO
FormulaC16 H34 O5
Name(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE
ChEMBL
DrugBankDB04233
ZINCZINC000014881140
PDB chain3slj Chain A Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3slj Molecular basis for the activation of a catalytic asparagine residue in a self-cleaving bacterial autotransporter.
Resolution2.481 Å
Binding residue
(original residue number in PDB)		T1206 Y1229 S1256 M1258
Binding residue
(residue number reindexed from 1)		T211 Y234 S261 M263
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.21.-
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:3slj, PDBe:3slj, PDBj:3slj
PDBsum3slj
PubMed22094314
UniProtQ7BSW5|ESPP_ECO57 Serine protease EspP (Gene Name=espP)

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