Structure of PDB 7mgx Chain F Binding Site BS01

Receptor Information
>7mgx Chain F (length=99) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPYIYLGGAILAEVIGTTLMKFSNGFTRLIPSMGTIICYCASFWLLAQTL
AYIPTGIAYAIWSGVGIVLISLLSWGFFGDLPAIIGMMLICAGVLIINL
Ligand information
Ligand IDKHJ
InChIInChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2
InChIKeyINFDPOAKFNIJBF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[n+]1ccc(cc1)c2cc[n+](cc2)C
CACTVS 3.385C[n+]1ccc(cc1)c2cc[n+](C)cc2
ACDLabs 12.01C[n+]2ccc(c1cc[n+](cc1)C)cc2
FormulaC12 H14 N2
Name1,1'-dimethyl-4,4'-bipyridin-1-ium
ChEMBLCHEMBL74469
DrugBank
ZINCZINC000003861781
PDB chain7mgx Chain E Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7mgx Crystal structures of bacterial small multidrug resistance transporter EmrE in complex with structurally diverse substrates.
Resolution3.13 Å
Binding residue
(original residue number in PDB)		Y60 W63 S64
Binding residue
(residue number reindexed from 1)		Y59 W62 S63
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015199 amino-acid betaine transmembrane transporter activity
GO:0015220 choline transmembrane transporter activity
GO:0015297 antiporter activity
GO:0022857 transmembrane transporter activity
GO:0042802 identical protein binding
GO:0042910 xenobiotic transmembrane transporter activity
Biological Process
GO:0006805 xenobiotic metabolic process
GO:0006970 response to osmotic stress
GO:0006974 DNA damage response
GO:0009410 response to xenobiotic stimulus
GO:0015871 choline transport
GO:0031460 glycine betaine transport
GO:0042908 xenobiotic transport
GO:0055085 transmembrane transport
GO:0071466 cellular response to xenobiotic stimulus
GO:1990961 xenobiotic detoxification by transmembrane export across the plasma membrane
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:1990207 EmrE multidrug transporter complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7mgx, PDBe:7mgx, PDBj:7mgx
PDBsum7mgx
PubMed35254261
UniProtP23895|EMRE_ECOLI Multidrug transporter EmrE (Gene Name=emrE)

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