Structure of PDB 6zo8 Chain C Binding Site BS02

Receptor Information
>6zo8 Chain C (length=1035) 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
AKGDHGEGKKGFFGWFNRMFEKSTHHYTDSVGGILRSTGRYLVLYLIIVV
GMAYLFVRLPSSFLPDEDQGVFMTMVQLPAGATQERTQKVLNEVTHYYLT
KEKNNVESVFAVNGFGFAGRPQNTGIAFVSLKDWADRPGEENKVEAITMR
ATRAFSQIKDAMVFAFNLPAIVELGTATGFDFELIDQAGLGHEKLTQARN
QLLAEAAKHPDMLTSVRPNGLEDTPQFKIDIDQEKAQALGVSINDINTTL
GAAWGGSYVNDFIDRGRVKKVYVMSEAKYRMLPDDIGDWYVRAADGQMVP
FSAFSSSRWEYGSPRLERYNGLPSMEILGQAAPGKSTGEAMELMEQLASK
LPTGVGYDWTGMSYQERLSGNQAPSLYAISLIVVFLCLAALYESWSIPFS
VMLVVPLGVIGALLAATFRGLTNDVYFQVGLLTTIGLSAKNAILIVEFAK
DLMDKEGKGLIEATLDAVRMRLRPILMTSLAFILGVMPLVISTGAGSGAQ
NAVGTGVMGGMVTATVLAIFFVPVFFVVVRRRFSR
Ligand information
Ligand IDLPX
InChIInChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m0/s1
InChIKeyYVYMBNSKXOXSKW-FQEVSTJZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OCC(O)COP(=O)(OCCN)O)CCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](O)(=O)OCCN
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OCCN
FormulaC21 H44 N O7 P
Name(2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate
ChEMBL
DrugBank
ZINCZINC000032840705
PDB chain6zo8 Chain C Residue 1123 [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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PDB6zo8 Allosteric drug transport mechanism of multidrug transporter AcrB.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		W895 S896 S1034
Binding residue
(residue number reindexed from 1)		W895 S896 S1034
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6zo8, PDBe:6zo8, PDBj:6zo8
PDBsum6zo8
PubMed34188038
UniProtP31224|ACRB_ECOLI Multidrug efflux pump subunit AcrB (Gene Name=acrB)

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