Structure of PDB 7jk8 Chain A Binding Site BS01

Receptor Information
>7jk8 Chain A (length=102) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YIYLGGAILAEVIGTTLMKFSEGFTRLWPSVGTIICYCASFWLLAQTLAY
IPTGIAYAIWVGVGIVLISLLSWGFFGQRLDLPAIIGMMLICAGVLIINL
LS
Ligand information
Ligand IDVCJ
InChIInChI=1S/C24H16F4P/c25-17-1-9-21(10-2-17)29(22-11-3-18(26)4-12-22,23-13-5-19(27)6-14-23)24-15-7-20(28)8-16-24/h1-16H/q+1
InChIKeyBHXRYKOELHRJEJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(ccc(c1)F)[P+](c2ccc(cc2)F)(c3ccc(F)cc3)c4ccc(cc4)F
OpenEye OEToolkits 2.0.7c1cc(ccc1F)[P+](c2ccc(cc2)F)(c3ccc(cc3)F)c4ccc(cc4)F
CACTVS 3.385Fc1ccc(cc1)[P+](c2ccc(F)cc2)(c3ccc(F)cc3)c4ccc(F)cc4
FormulaC24 H16 F4 P
Nametetrakis(4-fluorophenyl)phosphanium
ChEMBL
DrugBank
ZINC
PDB chain7jk8 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7jk8 Structure and dynamics of the drug-bound bacterial transporter EmrE in lipid bilayers.
ResolutionN/A
Binding residue
(original residue number in PDB)		E14 T18 Y40 F44 W63 V64
Binding residue
(residue number reindexed from 1)		E11 T15 Y37 F41 W60 V61
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:7jk8, PDBe:7jk8, PDBj:7jk8
PDBsum7jk8
PubMed33420032
UniProtP23895|EMRE_ECOLI Multidrug transporter EmrE (Gene Name=emrE)

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