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BioLiP

Structure of PDB 7mew Chain A Binding Site BS01

Receptor Information
>7mew Chain A (length=572) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STWQTFRRLWPTIAPFKAGLIVAGVALILNAASDTFMLSLLKPLLDDGFG
KTDRSVLVWMPLVVIGLMILRGITSYVSSYCISWVSGKVVMTMRRRLFGH
MMGMPVSFFDKQSTGTLLSRITYDSEQVASSSSGALITVVREGASIIGLF
IMMFYYSWQLSIILIVLAPIVSIAIRVVSKRFRNISKNMQNTMGQVTTSA
EQMLKGHKEVLIFGGQEVETKRFDKVSNRMRLQGMKMVSASSISDPIIQL
IASLALAFVLYAASFPSVMDSLTAGTITVVFSSMIALMRPLKSLTNVNAQ
FQRGMAACQTLFTILDSEQEKDEGKRVIERATGDVEFRNVTFTYPGRDVP
ALRNINLKIPAGKTVALVGRSGSGKSTIASLITRFYDIDEGEILMDGHDL
REYTLASLRNQVALVSQNVHLFNDTVANNIAYARTEQYSREQIEEAARMA
YAMDFINKMDNGLDTVIGENGVLLSGGQRQRIAIARALLRDSPILILDEA
TSALDTESERAIQAALDELQKNRTSLVIAHRLSTIEKADEIVVVEDGVIV
ERGTHNDLLEHRGVYAQLHKMQ
Ligand information
Ligand IDZ5Y
InChIInChI=1S/C24H19Cl2FO3/c1-13(22-19(25)9-10-20(26)24(22)27)30-17-8-6-14-2-3-16(7-11-21(28)29)23(15-4-5-15)18(14)12-17/h2-3,6-13,15H,4-5H2,1H3,(H,28,29)/b11-7+/t13-/m0/s1
InChIKeyJHFVJNXUDGWYLT-HJTPGIPUSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1c(Cl)ccc(Cl)c1C(C)Oc1cc2c(cc1)ccc(/C=C/C(=O)O)c2C1CC1
OpenEye OEToolkits 2.0.7C[C@@H](c1c(ccc(c1F)Cl)Cl)Oc2ccc3ccc(c(c3c2)C4CC4)/C=C/C(=O)O
CACTVS 3.385C[C@H](Oc1ccc2ccc(\C=C\C(O)=O)c(C3CC3)c2c1)c4c(Cl)ccc(Cl)c4F
OpenEye OEToolkits 2.0.7CC(c1c(ccc(c1F)Cl)Cl)Oc2ccc3ccc(c(c3c2)C4CC4)C=CC(=O)O
CACTVS 3.385C[CH](Oc1ccc2ccc(C=CC(O)=O)c(C3CC3)c2c1)c4c(Cl)ccc(Cl)c4F
FormulaC24 H19 Cl2 F O3
Name(2E)-3-{1-cyclopropyl-7-[(1S)-1-(3,6-dichloro-2-fluorophenyl)ethoxy]naphthalen-2-yl}prop-2-enoic acid
ChEMBL
DrugBank
ZINC
PDB chain7mew Chain A Residue 601 [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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PDB7mew Distinct allosteric mechanisms of first-generation MsbA inhibitors.
Resolution3.9 Å
Binding residue
(original residue number in PDB)		F157 L171 V178 I255 A259 L263 M295 K299
Binding residue
(residue number reindexed from 1)		F150 L164 V171 I248 A252 L256 M288 K292
Annotation score1
Enzymatic activity
Enzyme Commision number 7.5.2.6: ABC-type lipid A-core oligosaccharide transporter.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0034040 ATPase-coupled lipid transmembrane transporter activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006869 lipid transport
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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External links

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