Structure of PDB 5enq Chain C Binding Site BS01

Receptor Information
>5enq Chain C (length=578) 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
LGIKLATGANALDTAAAIRAELAKMEPFFPSGLKIVYPYDTGVFMTMVQL
PAGATQERTQKVLNEVTHYYLTKEKNNVESVFAVNGFGFAGRGQNTGIAF
VSLKDWADRPGEENKVEAITMRATRAFSQIKDAMVFAFNLATGFDFELID
QAGLGHEKLTQARNQLLAEAAKHPDMLTSVRPNGLEDTPQFKIDIDQEKA
QALGVSINDINTTLGAAWGGSYVNDFIDRGRVKKVYVMSEAKYRMLPDDI
GDWYVRAADGQMVPFSAFSSSRWEYGSPRLERYNGLPSMEILGQAAPGKS
TGEAMELMEQLASKLPTGVGYDWTGMSY
Ligand information
Ligand ID5QE
InChIInChI=1S/C27H34N4O3S/c1-17-14-31(15-18(2)34-17)25-24-16-33-27(4,5)12-22(24)23(13-28)26(30-25)35-11-10-20-6-8-21(9-7-20)29-19(3)32/h6-9,17-18H,10-12,14-16H2,1-5H3,(H,29,32)/t17-,18+
InChIKeyCURFTJWFXMRQDQ-HDICACEKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1CN(C[CH](C)O1)c2nc(SCCc3ccc(NC(C)=O)cc3)c(C#N)c4CC(C)(C)OCc24
CACTVS 3.385C[C@@H]1CN(C[C@H](C)O1)c2nc(SCCc3ccc(NC(C)=O)cc3)c(C#N)c4CC(C)(C)OCc24
OpenEye OEToolkits 2.0.4CC1CN(CC(O1)C)c2c3c(c(c(n2)SCCc4ccc(cc4)NC(=O)C)C#N)CC(OC3)(C)C
OpenEye OEToolkits 2.0.4C[C@@H]1CN(C[C@@H](O1)C)c2c3c(c(c(n2)SCCc4ccc(cc4)NC(=O)C)C#N)CC(OC3)(C)C
FormulaC27 H34 N4 O3 S
Name~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]ethanamide
ChEMBL
DrugBank
ZINCZINC000219394121
PDB chain5enq Chain C Residue 901 [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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PDB5enq Molecular basis for inhibition of AcrB multidrug efflux pump by novel and powerful pyranopyridine derivatives.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F178 I277 A279 Y327 F610 F615 F628
Binding residue
(residue number reindexed from 1)		F140 I239 A241 Y289 F332 F337 F350
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0022857 transmembrane transporter activity
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5enq, PDBe:5enq, PDBj:5enq
PDBsum5enq
PubMed26976576
UniProtP31224|ACRB_ECOLI Multidrug efflux pump subunit AcrB (Gene Name=acrB)

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