Structure of PDB 6d6m Chain C Binding Site BS01

Receptor Information

>6d6m Chain C (length=165) Species: 208964 (Pseudomonas aeruginosa PAO1)

VDGFLELERSSGKLEWSAILQKMASDLGFSKILFGLLPKDSQDYENAFIV
GNYPAAWREHYDRAGYARVDPTVSHCTQSVLPIFWEPSIYQTRKQHEFFE
EASAAGLVYGLTMPLHGARGELGALSLSVEAENRAEANRFMESVLPTLWM
LKDYALQSGAGLAFE

Ligand information

• Ligand ID: TX7
• InChI: InChI=1S/C21H13Br3N2O5/c22-14-7-5-12(6-8-14)21(28)31-19-13(9-15(23)10-17(19)24)11-25-20(27)16-3-1-2-4-18(16)26(29)30/h1-10H,11H2,(H,25,27)
• InChIKey: KBKZNODCWQTWQF-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=[N+]([O-])c1c(cccc1)C(NCc2c(c(cc(c2)Br)Br)OC(c3ccc(Br)cc3)=O)=O
  OpenEye OEToolkits 2.0.6: c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccc(cc3)Br)Br)Br)[N+](=O)[O-]
  CACTVS 3.385: [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccc(Br)cc3
• Formula: C21 H13 Br3 N2 O5
• Name: 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-bromobenzoate
• PDB chain: 6d6m Chain C Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6d6m Structural and Biochemical Studies of Non-native Agonists of the LasR Quorum-Sensing Receptor Reveal an L3 Loop "Out" Conformation for LasR.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): L36 Y47 Y56 W60 Y64 D73 T75 V76 W88 Y93 F101 L110 L125 G126 A127 S129
• Binding residue (residue number reindexed from 1): L33 Y44 Y53 W57 Y61 D70 T72 V73 W85 Y90 F98 L107 L122 G123 A124 S126
• Annotation score: 1

External links

• PDB: RCSB:6d6m, PDBe:6d6m, PDBj:6d6m
• PDBsum: 6d6m
• PubMed: 30033130
• UniProt: P25084|LASR_PSEAE Transcriptional activator protein LasR (Gene Name=lasR)