Structure of PDB 6zo7 Chain B Binding Site BS01

Receptor Information
>6zo7 Chain B (length=1023) 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
KEKNNVESVFAVNGFGFAPRGQNTGIAFVSLKDWADRPGEENKVEAITMR
ATRAFSQIKDAMVFAFNLPAIVELGTATGFDFELIDQAGLGHEKLTQARN
QLLAEAAKHPDMLTSVRPNGLEDTPQFKIDIDQEKAQALGVSINDINTTL
GAAWGGSYVNDFIDRGRVKKVYVMSEAKYRMLPDDIGDWYVRAADGQMVP
FSAFSSSRWEYGSPRLERYNGLPSMEILGQAAPGKSTGEAMELMEQLASK
LPTGVGYDWTGMSYQERLSGNQAPSLYAISLIVVFLCLAALYESWSIPFS
VMLVVPLGVIGALLAATFRGLTNDVYFQVGLLTTIGLSAKNAILIVEFAK
DLMDKEGKGLIEATLDAVRMRLRPILMTSLAFILGVSGAQNAVGTGVMGG
MVTATVLAIFFVPVFFVVVRRRF
Ligand information
Ligand ID3YI
InChIInChI=1S/C38H47NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3,(H,39,48)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1
InChIKeyBBNQHOMJRFAQBN-UPZFVJMDSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(c4c(O)c(c3OC2(OC=CC(OC)C(C(OC(=O)C)C(C(O)C(C(O)C(C=CC=C(C(Nc1c(c(O)c4c3C2=O)C=O)=O)C)C)C)C)C)C)C)O
OpenEye OEToolkits 2.0.6Cc1c(c2c3c4c1OC(C4=O)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)Nc(c2O)c(c3O)C=O)C)C)O)C)O)C)OC(=O)C)C)OC)C)O
CACTVS 3.385CO[CH]1C=CO[C]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]1C)C)c(C=O)c(O)c4c3C2=O
OpenEye OEToolkits 2.0.6Cc1c(c2c3c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)Nc(c2O)c(c3O)C=O)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
CACTVS 3.385CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)c(C=O)c(O)c4c3C2=O
FormulaC38 H47 N O13
Name(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-formyl-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptam ethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate;
3-formyl rifamycin SV
ChEMBLCHEMBL3323549
DrugBank
ZINCZINC000169715894
PDB chain6zo7 Chain B Residue 1206 [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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PDB6zo7 Allosteric drug transport mechanism of multidrug transporter AcrB.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		M573 M575 F617 R620 V672 R717 N719 G720 R815
Binding residue
(residue number reindexed from 1)		M573 M575 F617 R620 V672 R717 N719 G720 R815
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:6zo7, PDBe:6zo7, PDBj:6zo7
PDBsum6zo7
PubMed34188038
UniProtP31224|ACRB_ECOLI Multidrug efflux pump subunit AcrB (Gene Name=acrB)

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