Structure of PDB 6yiz Chain A Binding Site BS02

Receptor Information
>6yiz Chain A (length=211) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPRNLRVLLDTAIPPSFCDTVSSVLLDDFNMVSLIRTSPADSLATIKQDN
AEIDIAITIDEELKISRFNQCVLGYTKAFVVAHPQHPLCNASLHSIASLA
NYRQISLGSRSGQHSNLLRPVSDKVLFVENFDDMLRLVEAGVGWGIAPHY
FVEERLRNGTLAVLSELYEPGGIDTKVYCYYNTALESERSFLRFLESARQ
RLRELGRQRFD
Ligand information
Ligand IDOT8
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)20-12-15(10-11-25-20)26-13-16-14-29(28-27-16)17-6-8-19(9-7-17)30-18-4-2-1-3-5-18/h1-12,14H,13H2,(H,25,26)
InChIKeyQWSDRNYEGNKRGV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccc(cc2)n3cc(nn3)CNc4ccnc(c4)C(F)(F)F
CACTVS 3.385FC(F)(F)c1cc(NCc2cn(nn2)c3ccc(Oc4ccccc4)cc3)ccn1
FormulaC21 H16 F3 N5 O
Name~{N}-[[1-(4-phenoxyphenyl)-1,2,3-triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
ChEMBLCHEMBL5090908
DrugBank
ZINC
PDB chain6yiz Chain A Residue 402 [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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PDB6yiz A New PqsR Inverse Agonist Potentiates Tobramycin Efficacy to Eradicate Pseudomonas aeruginosa Biofilms.
Resolution2.163 Å
Binding residue
(original residue number in PDB)		I149 A168 I186 L189 I236 A237 P238 Y258 I263
Binding residue
(residue number reindexed from 1)		I59 A78 I96 L99 I146 A147 P148 Y168 I173
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6yiz, PDBe:6yiz, PDBj:6yiz
PDBsum6yiz
PubMed34165899
UniProtQ9I4X0|MVFR_PSEAE Multiple virulence factor regulator MvfR (Gene Name=mvfR)

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