Structure of PDB 1t9w Chain A Binding Site BS02

Receptor Information
>1t9w Chain A (length=1016) 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
AFFGGSTGAIYRQFSITIVSAMALSVLVALILTPALCATMLKFGWFNRMF
EKSTHHYTDSVGGILRSTGRYLVLYLIIVVGMAYLFVRLPSSFLPDEDQG
VFMTMVQLPAGATQERTQKVLNEVTHYYLTKEKNNVESVFAVNGFGFAGR
GQNTGIAFVSLKDWADRPGEENKVEAITMRATRAFSQIKDAMVFAFNLPA
IVELGTATGFDFELIDQAGLGHEKLTQARNQLLAEAAKHPDMLTSVRPNG
LEDTPQFKIDIDQEKAQALGVSINDINTTLGAAWGGSYVNDFIDRGRVKK
VYVMSEAKYRMLPDDIGDWYVRAADGQMVPFSAFSSSRWEYGSPRLERYN
GLPSMEILGQAAPGKSTGEAMELMEQLASKLPTGVGYDWTGMSYQERLSG
NQAPSLYAISLIVVFLCLAALYESWSIPFSVMLVVPLGVIGALLAATFRG
LTNDVYFQVGLLTTIGLSAKNAILIVEFAKDLMDKEGKGLIEATLDAVRM
RLRPILMTSLAFILGVMPLVISTGAGSGAQNAVGTGVMGGMVTATVLAIF
FVPVFFVVVRRRFSRK
Ligand information
Ligand IDNFN
InChIInChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/p-1/t15-,16+,19-/m1/s1
InChIKeyGPXLMGHLHQJAGZ-JTDSTZFVSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-]
OpenEye OEToolkits 1.5.0CCOc1ccc2ccccc2c1C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)[O-]
ACDLabs 10.04O=C([O-])C3N4C(=O)C(NC(=O)c2c1ccccc1ccc2OCC)C4SC3(C)C
CACTVS 3.341CCOc1ccc2ccccc2c1C(=O)N[CH]3[CH]4SC(C)(C)[CH](N4C3=O)C([O-])=O
CACTVS 3.341CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C([O-])=O
FormulaC21 H21 N2 O5 S
Name6-[[(2-ETHOXY-1-NAPHTHALENYL)CARBONYL]AMINO]-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE
ChEMBL
DrugBank
ZINC
PDB chain1t9w Chain A Residue 6002 [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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PDB1t9w A Periplasmic Drug-Binding Site of the AcrB Multidrug Efflux Pump: a Crystallographic and Site-Directed Mutagenesis Study
Resolution3.23 Å
Binding residue
(original residue number in PDB)		M575 Q577 A618 F664 R717 N719
Binding residue
(residue number reindexed from 1)		M555 Q557 A598 F644 R697 N699
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:1t9w, PDBe:1t9w, PDBj:1t9w
PDBsum1t9w
PubMed16166543
UniProtP31224|ACRB_ECOLI Multidrug efflux pump subunit AcrB (Gene Name=acrB)

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