Structure of PDB 1t9u Chain A Binding Site BS02

Receptor Information
>1t9u Chain A (length=1013) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRPIFAWVIAIIIMLAGGLAILKLPVAQYPTIAPPAVTISASYPGADAKT
VQDTVTQVIEQNMNGIDNLMYMSSNSDSTGTVQITLTFESGTDADIAQVQ
VQAKLQLAMPLLPQEVQQQGVSVEKSSSSFLMVVGVINTDGTMTQEDISD
YVAANMKDAISRTSGVGDVQLFGSQYAMRIWMNPNELNKFQLTPVDVITA
IKAQNAQVAAGQLGGTPPVKGQQLNASIIAQTRLTSTEEFGKILLKVNQD
GSRVLLRDVAKIELGGENYDIIAEFNGQPASGLGIKLATGANALDTAAAI
RAELAKMEPFFPSGLKIVYPYDTTPFVKISIHEVVKTLVEAIILVFLVMY
LFLQNFRATLIPTIAVPVVLLGTFAVLAAFGFSINTLTMFGMVLAIGLLV
DDAIVVVENVERVMAEEGLPPKEATRKSMGQIQGALVGIAMVLSAVFVPM
AFFGGSTGAIYRQSITIVSAMALSVLVALILTPALCATMLKFGWFNRMFE
KSTHHYTDSVGGILRSTGRYLVLYLIIVVGMAYLFVRLPSSFLPDEDQGV
FMTMVQLPAGATQERTQKVLNEVTHYYLTKEKNNVESVFAVNGFGFAGRG
QNTGIAFVSLKDWADRPGEENKVEAITMRATRAFSQIKDAMVFAFNLPAI
VELGTATGFDFELIDQAGLGHEKLTQARNQLLAEAAKHPMLTSVRPNGLE
DTPQFKIDIDQEKAQALGVSINDINTTLGAAWGGSYVNDFIDRGRVKKVY
VMSEAKYRMLPDDIGDWYVRAADGQMVPFSAFSSSRWEYGSPRLERYNGL
PSMEILGQAAPGKSTGEAMELMEQLASKLPTGVGYDWTGSYQERLSGNQA
PSLYAISLIVVFLCLAALYESWSIPFSVMLVVPLGVIGALLAATFRGLTN
DVYFQVGLLTTIGLSAKNAILIVEFAKDLMDKEGKGLIEATLDAVRMRLR
PILMTSLAFILGVMPLVISTGAGSGAQNAVGTGVMGGMVTATVLAIFFVP
VFFVVVRRRFSRK
Ligand information
Ligand IDCPF
InChIInChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
InChIKeyMYSWGUAQZAJSOK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O
ACDLabs 12.01O=C(O)C=3C(=O)c1c(cc(c(F)c1)N2CCNCC2)N(C=3)C4CC4
OpenEye OEToolkits 1.7.0c1c2c(cc(c1F)N3CCNCC3)N(C=C(C2=O)C(=O)O)C4CC4
FormulaC17 H18 F N3 O3
Name1-CYCLOPROPYL-6-FLUORO-4-OXO-7-PIPERAZIN-1-YL-1,4-DIHYDROQUINOLINE-3-CARBOXYLIC ACID;
ciprofloxacin
ChEMBLCHEMBL8
DrugBankDB00537
ZINCZINC000000020220
PDB chain1t9u Chain A Residue 5002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1t9u A Periplasmic Drug-Binding Site of the AcrB Multidrug Efflux Pump: a Crystallographic and Site-Directed Mutagenesis Study
Resolution3.11 Å
Binding residue
(original residue number in PDB)		F664 F666 N667 R717 Q830
Binding residue
(residue number reindexed from 1)		F643 F645 N646 R695 Q808
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:1t9u, PDBe:1t9u, PDBj:1t9u
PDBsum1t9u
PubMed16166543
UniProtP31224|ACRB_ECOLI Multidrug efflux pump subunit AcrB (Gene Name=acrB)

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