Structure of PDB 6d6o Chain A Binding Site BS01

Receptor Information

>6d6o Chain A (length=165) 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
DYALQSGAGLAFEHP

Ligand information

Ligand ID

FX7

InChI

InChI=1S/C22H24Br2N2O5/c1-2-3-4-5-6-11-20(27)31-21-15(12-16(23)13-18(21)24)14-25-22(28)17-9-7-8-10-19(17)26(29)30/h7-10,12-13H,2-6,11,14H2,1H3,(H,25,28)

InChIKey

NDEWIQZBBTYPHA-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	C(CCC)CCCC(Oc1c(Br)cc(Br)cc1CNC(c2ccccc2[N+]([O-])=O)=O)=O
OpenEye OEToolkits 2.0.6	CCCCCCCC(=O)Oc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+](=O)[O-]
CACTVS 3.385	CCCCCCCC(=O)Oc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[N+]([O-])=O

Formula

C22 H24 Br2 N2 O5

Name

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

ChEMBL

DrugBank

ZINC

PDB chain

6d6o Chain A Residue 300 [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	6d6o Structural and Biochemical Studies of Non-native Agonists of the LasR Quorum-Sensing Receptor Reveal an L3 Loop "Out" Conformation for LasR.
Resolution	1.65 Å
Binding residue (original residue number in PDB)	L36 Y56 W60 Y64 D73 T75 V76 W88 F101 L110 L125 S129
Binding residue (residue number reindexed from 1)	L31 Y51 W55 Y59 D68 T70 V71 W83 F96 L105 L120 S124
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6d6o, PDBe:6d6o, PDBj:6d6o
PDBsum	6d6o
PubMed	30033130
UniProt	P25084\|LASR_PSEAE Transcriptional activator protein LasR (Gene Name=lasR)

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