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Receptor Information

>5ent Chain C (length=581) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

APPAVTISASYPGADAKTVQDTVTQVIEQNMNGIDNLMYMSSNSDSTGTV
QITLTFESGTDADIAQVQVQNKLQLAMPLLPQEVQQQGVSVEKSSSSFLM
VVGVINTDGTMTQEDISDYVAANMKDAISRTSGVGDVQLFGSQYAMRIWM
NPNELNKFQLTPVDVITAIKAQNAQVAAGQLGGTPPVKGQQLNASIIAQT
RLTSTEEFGKILLKVNQDGSRVLLRDVAKIELGGENYDIIAEFNGQPASG
LGIKLATGANALDTAAAIRAELAKMEPFFPSGLKIVYPYQGVFMTMVQLP
AGATQERTQKVLNEVTHYYLTKEKNNVESVFAVNGFGFAGRGQNTGIAFV
SLKDWADRPGEENKVEAITMRATRAFSQIKDAMVFAFNLPAITATGFDFE
LIDQAGLGHEKLTQARNQLLAEAAKHPDMLTSVRPNGLEDTPQFKIDIDQ
EKAQALGVSINDINTTLGAAWGGSYVNDFIDRGRVKKVYVMSEAKYRMLP
DDIGDWYVRAADGQMVPFSAFSSSRWEYGSPRLERYNGLPSMEILGQAAP
GKSTGEAMELMEQLASKLPTGVGYDWTGMSY

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

5ent Chain C Residue 901 [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	5ent Molecular basis for inhibition of AcrB multidrug efflux pump by novel and powerful pyranopyridine derivatives.
Resolution	2.5 Å
Binding residue (original residue number in PDB)	F178 G179 N274 I277
Binding residue (residue number reindexed from 1)	F140 G141 N236 I239
Annotation score	1

Enzyme Commision number

	Molecular Function
GO:0022857	transmembrane transporter activity

	Biological Process
GO:0055085	transmembrane transport

	Cellular Component
GO:0016020	membrane

PDB	RCSB:5ent, PDBe:5ent, PDBj:5ent
PDBsum	5ent
PubMed	26976576
UniProt	P31224\|ACRB_ECOLI Multidrug efflux pump subunit AcrB (Gene Name=acrB)

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Structure of PDB 5ent Chain C Binding Site BS01