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Receptor Information

>6zo8 Chain B (length=1034) 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
NAVGTGVMGGMVTATVLAIFFVPVFFVVVRRRFS

Ligand ID

MIY

InChI

InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1

InChIKey

DYKFCLLONBREIL-KVUCHLLUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CN(C)c1ccc(c2c1CC3CC4C(C(=C(C(=O)C4(C(=C3C2=O)O)O)C(=O)N)O)N(C)C)O
CACTVS 3.341	CN(C)[CH]1[CH]2C[CH]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O)N(C)C
ACDLabs 10.04	O=C(N)C1=C(O)C(N(C)C)C2CC4C(=C(O)C2(O)C1=O)C(=O)c3c(c(ccc3O)N(C)C)C4
OpenEye OEToolkits 1.5.0	CN(C)c1ccc(c2c1C[C@H]3C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C(=C3C2=O)O)O)C(=O)N)O)N(C)C)O
CACTVS 3.341	CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)N(C)C

Formula

C23 H27 N3 O7

Name

(4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- CARBOXAMIDE;
MINOCYCLINE

PDB chain

6zo8 Chain B Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6zo8 Allosteric drug transport mechanism of multidrug transporter AcrB.
Resolution	2.5 Å
Binding residue (original residue number in PDB)	F178 G179 N274 I277 F615 R620
Binding residue (residue number reindexed from 1)	F178 G179 N274 I277 F615 R620
Annotation score	1

Enzyme Commision number

	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

PDB	RCSB:6zo8, PDBe:6zo8, PDBj:6zo8
PDBsum	6zo8
PubMed	34188038
UniProt	P31224\|ACRB_ECOLI Multidrug efflux pump subunit AcrB (Gene Name=acrB)

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Structure of PDB 6zo8 Chain B Binding Site BS01