Structure of PDB 6z5k Chain AAA Binding Site BS01

Receptor Information

>6z5k Chain AAA (length=203) Species: 208963 (Pseudomonas aeruginosa UCBPP-PA14) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NLRVLLDTAIPPSFCDTVSSVLLDDFNMVSLIRTSPADSLATIKQDNAEI
DIAITIDEELKISRFNQCVLGYTKAFVVAHPQHPLCNASLHSIASLANYR
QISLGSRSGQHSNLLRPVSDKVLFVENFDDMLRLVEAGVGWGIAPHYFVE
ERLRNGTLAVLSELYEPGGIDTKVYCYYNTALESERSFLRFLESARQRLR
ELG

Ligand information

Ligand ID

QAE

InChI

InChI=1S/C17H18ClN3OS/c1-2-3-4-5-16-20-13(10-23-16)9-21-11-19-15-7-6-12(18)8-14(15)17(21)22/h6-8,10-11H,2-5,9H2,1H3

InChIKey

NHLFNYUFUYOOKX-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCc1nc(cs1)CN2C=Nc3ccc(cc3C2=O)Cl
CACTVS 3.385	CCCCCc1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1

Formula

C17 H18 Cl N3 O S

Name

6-chloranyl-3-[(2-pentyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one

PDB chain

6z5k Chain AAA Residue 401 [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	6z5k Novel quinazolinone inhibitors of the Pseudomonas aeruginosa quorum sensing transcriptional regulator PqsR.
Resolution	3.201 Å
Binding residue (original residue number in PDB)	I149 A168 V170 L207 I236 Y258 I263
Binding residue (residue number reindexed from 1)	I56 A75 V77 L114 I143 Y165 I170
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6z5k, PDBe:6z5k, PDBj:6z5k
PDBsum	6z5k
PubMed	32927392
UniProt	A0A0H2Z7A6

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