Structure of PDB 6d6c Chain J Binding Site BS01

Receptor Information

>6d6c Chain J (length=162) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GFLELERSSGKLEWSAILQKMASDLGFSKILFGLLPKDSQDYENAFIVGN
YPAAWREHYDRAGYARVDPTVSHCTQSVLPIFWEPSIYQTRKQHEFFEEA
SAAGLVYGLTMPLHGARGELGALSLSVEAENRAEANRFMESVLPTLWMLK
DYALQSGAGLAF

Ligand information

Ligand ID

FYD

InChI

InChI=1S/C22H16Br2N2O6/c1-31-19-9-5-3-7-16(19)22(28)32-20-13(10-14(23)11-17(20)24)12-25-21(27)15-6-2-4-8-18(15)26(29)30/h2-11H,12H2,1H3,(H,25,27)

InChIKey

UJZBVAOLSMKIHH-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	C(c1ccccc1OC)(Oc3c(CNC(=O)c2ccccc2[N+]([O-])=O)cc(cc3Br)Br)=O
CACTVS 3.385	COc1ccccc1C(=O)Oc2c(Br)cc(Br)cc2CNC(=O)c3ccccc3[N+]([O-])=O
OpenEye OEToolkits 2.0.6	COc1ccccc1C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-]

Formula

C22 H16 Br2 N2 O6

Name

2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-methoxybenzoate

ChEMBL

DrugBank

ZINC

PDB chain

6d6c Chain J Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6d6c Structural and Biochemical Studies of Non-native Agonists of the LasR Quorum-Sensing Receptor Reveal an L3 Loop "Out" Conformation for LasR.
Resolution	1.88 Å
Binding residue (original residue number in PDB)	L36 G38 L39 L40 Y47 Y56 W60 R61 Y64 D73 T75 W88 F101 L110 S129
Binding residue (residue number reindexed from 1)	L31 G33 L34 L35 Y42 Y51 W55 R56 Y59 D68 T70 W83 F96 L105 S124
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6d6c, PDBe:6d6c, PDBj:6d6c
PDBsum	6d6c
PubMed	30033130
UniProt	P25084\|LASR_PSEAE Transcriptional activator protein LasR (Gene Name=lasR)

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