Structure of PDB 7r3j Chain D Binding Site BS01

Receptor Information
>7r3j Chain D (length=239) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDGGFLLWWDGLRSEMQPIHDSQGVFAVLEKEVRRLGFDYYAYGVRHTIP
FTRPKTEVHGTYPKAWLERYQMQNYGAVDPAILNGLRSSEMVVWSDSLFD
QSRMLWNEARDWGLCVGATLPIRAPNNLLSVLSVARDQQNISSFEREEIR
LRLRCMIELLTQKLTDLEHPMLMSNPVCLSHREREILQWTADGKSSGEIA
IILSISESTVNFHHKNIQKKFDAPNKTLAAAYAAALGLI
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 chain7r3j Chain D Residue 700 [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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PDB7r3j Moonlighting chaperone activity of the enzyme PqsE contributes to RhlR-controlled virulence of Pseudomonas aeruginosa.
Resolution3.06 Å
Binding residue
(original residue number in PDB)		A44 V60 G62 Y64 W68 L69 D81 W96 F101 S135
Binding residue
(residue number reindexed from 1)		A42 V58 G60 Y62 W66 L67 D79 W94 F99 S133
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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:0038023 signaling receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0009372 quorum sensing
GO:0010467 gene expression
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7r3j, PDBe:7r3j, PDBj:7r3j
PDBsum7r3j
PubMed36456567
UniProtP54292|RHLR_PSEAE HTH-type quorum-sensing regulator RhlR (Gene Name=rhlR)

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