Structure of PDB 1t9u Chain A Binding Site BS01

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 5001 [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)		S96 G97 R468
Binding residue
(residue number reindexed from 1)		S90 G91 R462
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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