Structure of PDB 4aky Chain E Binding Site BS01

Receptor Information
>4aky Chain E (length=134) Species: 29461 (Brucella suis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYDTVMDKYWLSQYVIARETYDWYTLQKDYETVGMLSSPSEGQSYASQFQ
GDKALDKQYGSNVRTSVTIVSIVPNGKGIGTVRFAKTTKRTDGETTHWIA
TIGYQYVNPSLMSESARLTNPLGFNVTSYRVDPE
Ligand information
Ligand ID4LL
InChIInChI=1S/C13H16N2O/c1-2-3-9-14-12-8-7-10-5-4-6-11(16)13(10)15-12/h4-8,16H,2-3,9H2,1H3,(H,14,15)
InChIKeyJEHFWPXGFVJHCI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCNc1ccc2cccc(c2n1)O
CACTVS 3.352CCCCNc1ccc2cccc(O)c2n1
FormulaC13 H16 N2 O
Name2-(butylamino)quinolin-8-ol
ChEMBLCHEMBL591646
DrugBank
ZINCZINC000019093683
PDB chain4aky Chain E Residue 1235 [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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PDB4aky Identification of the Binding Site of Brucella Virb8 Interaction Inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R114 E115 Q144 K182 W198
Binding residue
(residue number reindexed from 1)		R18 E19 Q48 K86 W98
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4aky, PDBe:4aky, PDBj:4aky
PDBsum4aky
PubMed22921071
UniProtQ7CEG3|VIRB8_BRUSU Type IV secretion system protein virB8 (Gene Name=virB8)

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