Structure of PDB 8dq1 Chain C Binding Site BS03

Receptor Information
>8dq1 Chain C (length=241) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRNDGGFLLWWDGLRSEMQPIHDSQGVFAVLEKEVRRLGFDYYAYGVRHT
IPFTRPKTEVHGTYPKAWLERYQMQNYGAVDPAILNGLRSSEMVVWSDSL
FDQSRMLWNEARDWGLCVGATLPIRAPNNLLSVLSVARDQQNISSFEREE
IRLRLRCMIELLTQKLTDLEHPMLMSNPVCLSHREREILQWTADGKSSGE
IAIILSISESTVNFHHKNIQKKFDAPNKTLAAAYAAALGLI
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 chain8dq1 Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8dq1 Structure of the RhlR-PqsE complex from Pseudomonas aeruginosa reveals mechanistic insights into quorum-sensing gene regulation.
Resolution4.1 Å
Binding residue
(original residue number in PDB)		A44 V60 G62 Y64 W68 L69 Y72 D81 W96 L107 S135
Binding residue
(residue number reindexed from 1)		A44 V60 G62 Y64 W68 L69 Y72 D81 W96 L107 S135
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:8dq1, PDBe:8dq1, PDBj:8dq1
PDBsum8dq1
PubMed36379213
UniProtP54292|RHLR_PSEAE HTH-type quorum-sensing regulator RhlR (Gene Name=rhlR)

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