Structure of PDB 7r3e Chain A Binding Site BS03

Receptor Information
>7r3e Chain A (length=545) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGHMLRLSAPGQLDDDLCLLGDVQVPVFLLRLGEASWALVEGGISRDAEL
VWADLCRWVADPSQVHYWLITHKHYDHCGLLPYLCPRLPNVQVLASERTC
QAWKSESAVRVVERLNRQLLRAEQRLPEACAWDALPVRAVADGEWLELGP
RHRLQVIEAHGHSDDHVVFYDVRRRRLFCGDALGEFDEAEGVWRPLVFDD
MEAYLESLERLQRLPTLLQLIPGHGGLLRGRLAADGAESAYTECLRLCRR
LLWRQSMGESLDELSEELHRAWGGQSVDFLPGELHLGSMRRMLEILSRQA
LPLDMRNDGGFLLWWDGLRSEMQPIHDSQGVFAVLEKEVRRLGFDYYAYG
VRHTIPFTRPKTEVHGTYPKAWLERYQMQNYGAVDPAILNGLRSSEMVVW
SDSLFDQSRMLWNEARDWGLCVGATLPIRAPNNLLSVLSVARDQQNISSF
EREEIRLRLRCMIELLTQKLTDLEHPMLMSNPVCLSHREREILQWTADGK
SSGEIAIILSISESTVNFHHKNIQKKFDAPNKTLAAAYAAALGLI
Ligand information
Ligand IDK5G
InChIInChI=1S/C14H16BrNO3S/c15-10-3-1-4-11(9-10)19-7-2-5-13(17)16-12-6-8-20-14(12)18/h1,3-4,9,12H,2,5-8H2,(H,16,17)/t12-/m0/s1
InChIKeyWTRVPDIAMVDWRQ-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Br)OCCCC(=O)N[C@H]2CCSC2=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)Br)OCCCC(=O)NC2CCSC2=O
CACTVS 3.385Brc1cccc(OCCCC(=O)N[CH]2CCSC2=O)c1
CACTVS 3.385Brc1cccc(OCCCC(=O)N[C@H]2CCSC2=O)c1
ACDLabs 12.01Brc2cc(OCCCC(NC1C(SCC1)=O)=O)ccc2
FormulaC14 H16 Br N O3 S
Name4-(3-bromophenoxy)-N-[(3S)-2-oxothiolan-3-yl]butanamide
ChEMBL
DrugBank
ZINC
PDB chain7r3e Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7r3e Moonlighting chaperone activity of the enzyme PqsE contributes to RhlR-controlled virulence of Pseudomonas aeruginosa.
Resolution3.46 Å
Binding residue
(original residue number in PDB)		A375 V391 G393 Y395 W399 L400 D412 I415 W427 S466
Binding residue
(residue number reindexed from 1)		A348 V364 G366 Y368 W372 L373 D385 I388 W400 S439
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.2.32: 2-aminobenzoylacetyl-CoA thioesterase.
Gene Ontology
Molecular Function
GO:0000976 transcription cis-regulatory region binding
GO:0001216 DNA-binding transcription activator activity
GO:0001217 DNA-binding transcription repressor activity
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
GO:0016787 hydrolase activity
GO:0038023 signaling receptor activity
GO:0046872 metal ion binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0009372 quorum sensing
GO:0010467 gene expression
GO:0044550 secondary metabolite biosynthetic process
GO:0045862 positive regulation of proteolysis
GO:0045892 negative regulation of DNA-templated transcription
GO:0045893 positive regulation of DNA-templated transcription
GO:0046889 positive regulation of lipid biosynthetic process
GO:0062162 positive regulation of pyocyanine biosynthetic process
GO:1900378 positive regulation of secondary metabolite biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0032993 protein-DNA complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7r3e, PDBe:7r3e, PDBj:7r3e
PDBsum7r3e
PubMed36456567
UniProtP20581|PQSE_PSEAE 2-aminobenzoylacetyl-CoA thioesterase (Gene Name=pqsE);
P54292|RHLR_PSEAE HTH-type quorum-sensing regulator RhlR (Gene Name=rhlR)

[Back to BioLiP]