Structure of PDB 7qa3 Chain A Binding Site BS01

Receptor Information
>7qa3 Chain A (length=206) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RNLRVLLDTAIPPSFCDTVSSVLLDDFNMVSLIRTSPADSLATIKQDNAE
IDIAITIDEELKISRFNQCVLGYTKAFVVAHPQHPLCNASLHSIASLANY
RQISLGSRSGQHSNLLRPVSDKVLFVENFDDMLRLVEAGVGWGIAPHYFV
EERLRNGTLAVLSELYEPGGIDTKVYCYYNTALESERSFLRFLESARQRL
RELGRQ
Ligand information
Ligand IDA0F
InChIInChI=1S/C22H16F3N3OS/c23-22(24,25)20-12-16(10-11-26-20)27-13-19-14-28-21(30-19)15-6-8-18(9-7-15)29-17-4-2-1-3-5-17/h1-12,14H,13H2,(H,26,27)
InChIKeyGXBJUAYHTJSJOV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(Oc4ccccc4)cc3)ccn1
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccc(cc2)c3ncc(s3)CNc4ccnc(c4)C(F)(F)F
FormulaC22 H16 F3 N3 O S
NameN-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine;
N-((2-(4-phenoxyphenyl)thiazol-5-yl)methyl)-2-(trifluoromethyl)pyridin-4-amine
ChEMBL
DrugBank
ZINC
PDB chain7qa3 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qa3 Divergent Synthesis and Biological Evaluation of inverse agonists targeting PqsR
Resolution2.67 Å
Binding residue
(original residue number in PDB)		A168 H184 L189 L207 I236 A237 L254 Y258 I263
Binding residue
(residue number reindexed from 1)		A76 H92 L97 L115 I144 A145 L162 Y166 I171
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0034762 regulation of transmembrane transport
Cellular Component
GO:0005576 extracellular region
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7qa3, PDBe:7qa3, PDBj:7qa3
PDBsum7qa3
PubMed
UniProtQ9I4X0|MVFR_PSEAE Multiple virulence factor regulator MvfR (Gene Name=mvfR)

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