Structure of PDB 6d6l Chain D Binding Site BS01

Receptor Information

>6d6l Chain D (length=166) Species: 208964 (Pseudomonas aeruginosa PAO1)

LVDGFLELERSSGKLEWSAILQKMASDLGFSKILFGLLPKDSQDYENAFI
VGNYPAAWREHYDRAGYARVDPTVSHCTQSVLPIFWEPSIYQTRKQHEFF
EEASAAGLVYGLTMPLHGARGELGALSLSVEAENRAEANRFMESVLPTLW
MLKDYALQSGAGLAFE

Ligand information

• Ligand ID: FY4
• InChI: InChI=1S/C21H13Br2ClN2O5/c22-14-9-13(11-25-20(27)16-3-1-2-4-18(16)26(29)30)19(17(23)10-14)31-21(28)12-5-7-15(24)8-6-12/h1-10H,11H2,(H,25,27)
• InChIKey: ZGBRPLXRTPRBNE-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccc(Cl)cc3
  ACDLabs 12.01: c1(c(Br)cc(cc1CNC(c2ccccc2[N+](=O)[O-])=O)Br)OC(c3ccc(Cl)cc3)=O
  OpenEye OEToolkits 2.0.6: c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccc(cc3)Cl)Br)Br)[N+](=O)[O-]
• Formula: C21 H13 Br2 Cl N2 O5
• Name: 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-chlorobenzoate
• PDB chain: 6d6l Chain D Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6d6l Structural and Biochemical Studies of Non-native Agonists of the LasR Quorum-Sensing Receptor Reveal an L3 Loop "Out" Conformation for LasR.
• Resolution: 1.63 Å
• Binding residue (original residue number in PDB): L36 Y47 Y56 W60 Y64 D73 T75 W88 F101 L110 L125 G126 A127 S129
• Binding residue (residue number reindexed from 1): L34 Y45 Y54 W58 Y62 D71 T73 W86 F99 L108 L123 G124 A125 S127
• Annotation score: 1

External links

• PDB: RCSB:6d6l, PDBe:6d6l, PDBj:6d6l
• PDBsum: 6d6l
• PubMed: 30033130
• UniProt: P25084|LASR_PSEAE Transcriptional activator protein LasR (Gene Name=lasR)