Structure of PDB 7oul Chain A Binding Site BS01

Receptor Information
>7oul Chain A (length=1032) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPNFFIDRPIFAWVIAIIIMLAGGLAILKLPVAQYPTIAPPAVTISASYP
GADAKTVQDTVTQVIEQNMNGIDNLMYMSSNSDSTGTVQITLTFESGTDA
DIAQVQVQNKLQLAMPLLPQEVQQQGVSVEKSSSSFLMVVGVINTDGTMT
QEDISDYVAANMKDAISRTSGVGDVQLFGSQYAMRIWMNPNELNKFQLTP
VDVITAIKAQNAQVAAGQLGGTPPVKGQQLNASIIAQTRLTSTEEFGKIL
LKVNQDGSRVLLRDVAKIELGGENYDIIAEFNGQPASGLGIKLATGANAL
DTAAAIRAELAKMEPFFPSGLKIVYPYDTTPFVKISIHEVVKTLVEAIIL
VFLVMYLFLQNFRATLIPTIAVPVVLLGTFAVLAAFGFSINTLTMFGMVL
AIGLLVDDAIVVVENVERVMAEEGLPPKEATRKSMGQIQGALVGIAMVLS
AVFVPMAFFGGSTGAIYRQFSITIVSAMALSVLVALILTPALCATMLKPI
GFFGWFNRMFEKSTHHYTDSVGGILRSTGRYLVLYLIIVVGMAYLFVRLP
SSFLPDEDQGVFMTMVQLPAGATQERTQKVLNEVTHYYLTKEKNNVESVF
AVNGFGFAGRGQNTGIAFVSLKDWADRPGEENKVEAITMRATRAFSQIKD
AMVFAFNLPAIVELGTATGFDFELIDQAGLGHEKLTQARNQLLAEAAKHP
DMLTSVRPNGLEDTPQFKIDIDQEKAQALGVSINDINTTLGAAWGGSYVN
DFIDRGRVKKVYVMSEAKYRMLPDDIGDWYVRAADGQMVPFSAFSSSRWE
YGSPRLERYNGLPSMEILGQAAPGKSTGEAMELMEQLASKLPTGVGYDWT
GMSYQERLSGNQAPSLYAISLIVVFLCLAALYESWSIPFSVMLVVPLGVI
GALLAATFRGLTNDVYFQVGLLTTIGLSAKNAILIVEFAKDLMDKEGKGL
IEATLDAVRMALRPILMTSLAFILGVMPLVISTGAGSGAQNAVGTGVMGG
MVTATVLAIFFVPVFFVVVRRRFSRKNEDIEH
Ligand information
Ligand ID1KE
InChIInChI=1S/C9H11ClIN3/c10-8-5-7(11)6-13-9(8)14-3-1-12-2-4-14/h5-6,12H,1-4H2
InChIKeyKNESUARQWHBJBR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(cnc(c1Cl)N2CCNCC2)I
CACTVS 3.385Clc1cc(I)cnc1N2CCNCC2
FormulaC9 H11 Cl I N3
Name1-(3-chloranyl-5-iodanyl-pyridin-2-yl)piperazine;
BDM88832
ChEMBL
DrugBank
ZINC
PDB chain7oul Chain A Residue 1104 [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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PDB7oul Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L404 D408 I445 A446
Binding residue
(residue number reindexed from 1)		L404 D408 I445 A446
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0015125 bile acid transmembrane transporter activity
GO:0015562 efflux transmembrane transporter activity
GO:0015567 alkane transmembrane transporter activity
GO:0022857 transmembrane transporter activity
GO:0042802 identical protein binding
GO:0042910 xenobiotic transmembrane transporter activity
GO:0042931 enterobactin transmembrane transporter activity
Biological Process
GO:0009410 response to xenobiotic stimulus
GO:0009636 response to toxic substance
GO:0015721 bile acid and bile salt transport
GO:0015895 alkane transport
GO:0015908 fatty acid transport
GO:0042908 xenobiotic transport
GO:0042930 enterobactin transport
GO:0046677 response to antibiotic
GO:0055085 transmembrane transport
GO:0140330 xenobiotic detoxification by transmembrane export across the cell outer membrane
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0098567 periplasmic side of plasma membrane
GO:1990281 efflux pump complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7oul, PDBe:7oul, PDBj:7oul
PDBsum7oul
PubMed35013254
UniProtP31224|ACRB_ECOLI Multidrug efflux pump subunit AcrB (Gene Name=acrB)

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