Structure of PDB 6d6b Chain E Binding Site BS01

Receptor Information

>6d6b Chain E (length=165) Species: 208964 (Pseudomonas aeruginosa PAO1)

VDGFLELERSSGKLEWSAILQKMASDLGFSKILFGLLPKDSQDYENAFIV
GNYPAAWREHYDRAGYARVDPTVSHCTQSVLPIFWEPSIYQTRKQHEFFE
EASAAGLVYGLTMPLHGARGELGALSLSVEAENRAEANRFMESVLPTLWM
LKDYALQSGAGLAFE

Ligand information

• Ligand ID: FXS
• InChI: InChI=1S/C21H13Br2N3O7/c22-13-9-12(11-24-20(27)14-5-1-3-7-17(14)25(29)30)19(16(23)10-13)33-21(28)15-6-2-4-8-18(15)26(31)32/h1-10H,11H2,(H,24,27)
• InChIKey: LZFWIBPLLYTTGG-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1ccc(c(c1)C(=O)NCc2cc(cc(c2OC(=O)c3ccccc3[N+](=O)[O-])Br)Br)[N+](=O)[O-]
  CACTVS 3.385: [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3[N+]([O-])=O
  ACDLabs 12.01: c1ccc(c(c1)[N+](=O)[O-])C(Oc2c(cc(cc2Br)Br)CNC(c3c(cccc3)[N+]([O-])=O)=O)=O
• Formula: C21 H13 Br2 N3 O7
• Name: 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-nitrobenzoate
• PDB chain: 6d6b Chain E Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6d6b Structural and Biochemical Studies of Non-native Agonists of the LasR Quorum-Sensing Receptor Reveal an L3 Loop "Out" Conformation for LasR.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): L36 G38 L39 L40 Y47 Y56 W60 R61 Y64 D73 T75 C79 W88 F101 L110 G126 A127 S129
• Binding residue (residue number reindexed from 1): L33 G35 L36 L37 Y44 Y53 W57 R58 Y61 D70 T72 C76 W85 F98 L107 G123 A124 S126
• Annotation score: 1

External links

• PDB: RCSB:6d6b, PDBe:6d6b, PDBj:6d6b
• PDBsum: 6d6b
• PubMed: 30033130
• UniProt: P25084|LASR_PSEAE Transcriptional activator protein LasR (Gene Name=lasR)