Structure of PDB 3qra Chain A Binding Site BS03

Receptor Information
>3qra Chain A (length=152) Species: 632 (Yersinia pestis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEGESSISIGYAQSRVKEDGYKLDKNPRGFNLKYRYEFNNDWGVIGSFAQ
TRRGFEESVLIDGDFKYYSVTAGPVFRINEYVSLYGLLGAGHGKAKFSSF
GQSESRSKTSLAYGAGLQFNPHPNFVIDASYEYSKLDDVKVGTWMLGAGY
RF
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 chain3qra Chain A Residue 7 [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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PDB3qra Structural Insights into Ail-Mediated Adhesion in Yersinia pestis.
Resolution1.801 Å
Binding residue
(original residue number in PDB)		A145 Y161
Binding residue
(residue number reindexed from 1)		A115 Y131
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0044384 host outer membrane

View graph for
Cellular Component
External links
PDB RCSB:3qra, PDBe:3qra, PDBj:3qra
PDBsum3qra
PubMed22078566
UniProtQ8D0Z7

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