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Literature summary extracted from

  • Medarametla, P.; Gatta, V.; Kajander, T.; Laitinen, T.; Tammela, P.; Poso, A.
    Structure-based virtual screening of LsrK kinase inhibitors to target quorum sensing (2018), ChemMedChem, 13, 2400-2407 .
    View publication on PubMed

Inhibitors

EC Number Inhibitors Comment Organism Structure
2.7.1.189 2,3,4,5-tetrachloro-6-(2,3,4,5-tetrachloroanilino)benzoic acid
-
 Salmonella enterica subsp. enterica serovar Typhimurium
2.7.1.189 2-(1,3-benzothiazol-2-yl)-5-(5-methylfuran-2-yl)-3-oxopentanenitrile
-
 Salmonella enterica subsp. enterica serovar Typhimurium
2.7.1.189 2-(3-chloro-2-methylanilino)benzoic acid
-
 Salmonella enterica subsp. enterica serovar Typhimurium
2.7.1.189 2-(3-chloroanilino)benzoic acid
-
 Salmonella enterica subsp. enterica serovar Typhimurium
2.7.1.189 2-(4-chloroanilino)benzoic acid
-
 Salmonella enterica subsp. enterica serovar Typhimurium
2.7.1.189 2-anilino-4-chlorobenzoic acid
-
 Salmonella enterica subsp. enterica serovar Typhimurium
2.7.1.189 2-[2-chloro-5-(trifluoromethyl)anilino]-5-methoxybenzoic acid
-
 Salmonella enterica subsp. enterica serovar Typhimurium
2.7.1.189 additional information structure-based virtual screening of LsrK kinase inhibitors to target quorum sensing, overview. LsrK 3D modeling and virtual screening of a locally available database. Identified LsrK inhibitors can be further optimized as antivirulence agents Salmonella enterica subsp. enterica serovar Typhimurium
2.7.1.189 [(3-chloro-2-methylphenyl)amino]benzoic acid
-
 Salmonella enterica subsp. enterica serovar Typhimurium

Metals/Ions

EC Number Metals/Ions Comment Organism Structure
2.7.1.189 Mg2+ required Salmonella enterica subsp. enterica serovar Typhimurium

Natural Substrates/ Products (Substrates)

EC Number Natural Substrates Organism Comment (Nat. Sub.) Natural Products Comment (Nat. Pro.) Rev. Reac.
2.7.1.189 ATP + (S)-4,5-dihydroxypentane-2,3-dione Salmonella enterica subsp. enterica serovar Typhimurium
-
 ADP + (S)-4-hydroxypentane-2,3-dione 5-phosphate
-
 ?
2.7.1.189 ATP + (S)-4,5-dihydroxypentane-2,3-dione Salmonella enterica subsp. enterica serovar Typhimurium SGSC1412
-
 ADP + (S)-4-hydroxypentane-2,3-dione 5-phosphate
-
 ?
2.7.1.189 ATP + (S)-4,5-dihydroxypentane-2,3-dione Salmonella enterica subsp. enterica serovar Typhimurium ATCC 700720
-
 ADP + (S)-4-hydroxypentane-2,3-dione 5-phosphate
-
 ?

Organism

EC Number Organism UniProt Comment Textmining
2.7.1.189 Salmonella enterica subsp. enterica serovar Typhimurium Q8ZKQ6
-
-
2.7.1.189 Salmonella enterica subsp. enterica serovar Typhimurium ATCC 700720 Q8ZKQ6
-
-
2.7.1.189 Salmonella enterica subsp. enterica serovar Typhimurium SGSC1412 Q8ZKQ6
-
-

Substrates and Products (Substrate)

EC Number Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
2.7.1.189 ATP + (S)-4,5-dihydroxypentane-2,3-dione
-
 Salmonella enterica subsp. enterica serovar Typhimurium ADP + (S)-4-hydroxypentane-2,3-dione 5-phosphate
-
 ?
2.7.1.189 ATP + (S)-4,5-dihydroxypentane-2,3-dione
-
 Salmonella enterica subsp. enterica serovar Typhimurium SGSC1412 ADP + (S)-4-hydroxypentane-2,3-dione 5-phosphate
-
 ?
2.7.1.189 ATP + (S)-4,5-dihydroxypentane-2,3-dione
-
 Salmonella enterica subsp. enterica serovar Typhimurium ATCC 700720 ADP + (S)-4-hydroxypentane-2,3-dione 5-phosphate
-
 ?
2.7.1.189 additional information (S)-4,5-dihydroxypentane-2,3-dione (DPD) docking results show that the C5 position of DPD, where the phosphorylation occurs, orients toward ATP by forming interactions with Thr21 Salmonella enterica subsp. enterica serovar Typhimurium ?
-
-
2.7.1.189 additional information (S)-4,5-dihydroxypentane-2,3-dione (DPD) docking results show that the C5 position of DPD, where the phosphorylation occurs, orients toward ATP by forming interactions with Thr21 Salmonella enterica subsp. enterica serovar Typhimurium SGSC1412 ?
-
-
2.7.1.189 additional information (S)-4,5-dihydroxypentane-2,3-dione (DPD) docking results show that the C5 position of DPD, where the phosphorylation occurs, orients toward ATP by forming interactions with Thr21 Salmonella enterica subsp. enterica serovar Typhimurium ATCC 700720 ?
-
-

Subunits

EC Number Subunits Comment Organism
2.7.1.189 More LsrK kinase has two domains: N-terminal domain of residues 13-260 (domain I) and C-terminal domain of residues 271-468 (domain II). These two domains form a prominent cleft at their interface including both the ATP and the substrate binding sites Salmonella enterica subsp. enterica serovar Typhimurium

Synonyms

EC Number Synonyms Comment Organism
2.7.1.189 lsrK
-
 Salmonella enterica subsp. enterica serovar Typhimurium
2.7.1.189 LsrK kinase
-
 Salmonella enterica subsp. enterica serovar Typhimurium

Temperature Optimum [°C]

EC Number Temperature Optimum [°C] Temperature Optimum Maximum [°C] Comment Organism
2.7.1.189 22
-
 assay at room temperature Salmonella enterica subsp. enterica serovar Typhimurium

pH Optimum

EC Number pH Optimum Minimum pH Optimum Maximum Comment Organism
2.7.1.189 7.4
-
 assay at Salmonella enterica subsp. enterica serovar Typhimurium

Cofactor

EC Number Cofactor Comment Organism Structure
2.7.1.189 ATP
-
 Salmonella enterica subsp. enterica serovar Typhimurium

IC50 Value

EC Number IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
2.7.1.189 0.011
-
 at 0.025 mM ATP, pH 7.4, 22°C, recombinant enzyme Salmonella enterica subsp. enterica serovar Typhimurium 2,3,4,5-tetrachloro-6-(2,3,4,5-tetrachloroanilino)benzoic acid
2.7.1.189 0.012
-
 at 0.1 mM ATP, pH 7.4, 22°C, recombinant enzyme Salmonella enterica subsp. enterica serovar Typhimurium 2,3,4,5-tetrachloro-6-(2,3,4,5-tetrachloroanilino)benzoic acid
2.7.1.189 0.02
-
 at 0.025 mM ATP, pH 7.4, 22°C, recombinant enzyme Salmonella enterica subsp. enterica serovar Typhimurium 2-anilino-4-chlorobenzoic acid
2.7.1.189 0.023
-
 at 0.025 mM ATP, pH 7.4, 22°C, recombinant enzyme Salmonella enterica subsp. enterica serovar Typhimurium 2-(3-chloroanilino)benzoic acid
2.7.1.189 0.03
-
 at 0.1 mM ATP, pH 7.4, 22°C, recombinant enzyme Salmonella enterica subsp. enterica serovar Typhimurium 2-anilino-4-chlorobenzoic acid
2.7.1.189 0.031
-
 at 0.025 mM ATP, pH 7.4, 22°C, recombinant enzyme Salmonella enterica subsp. enterica serovar Typhimurium 2-[2-chloro-5-(trifluoromethyl)anilino]-5-methoxybenzoic acid
2.7.1.189 0.032
-
 at 0.025 mM ATP, pH 7.4, 22°C, recombinant enzyme Salmonella enterica subsp. enterica serovar Typhimurium 2-(3-chloro-2-methylanilino)benzoic acid
2.7.1.189 0.036
-
 at 0.025 mM ATP, pH 7.4, 22°C, recombinant enzyme Salmonella enterica subsp. enterica serovar Typhimurium 2-(4-chloroanilino)benzoic acid
2.7.1.189 0.067
-
 at 0.1 mM ATP, pH 7.4, 22°C, recombinant enzyme Salmonella enterica subsp. enterica serovar Typhimurium 2-[2-chloro-5-(trifluoromethyl)anilino]-5-methoxybenzoic acid
2.7.1.189 0.07
-
 at 0.1 mM ATP, pH 7.4, 22°C, recombinant enzyme Salmonella enterica subsp. enterica serovar Typhimurium 2-(3-chloro-2-methylanilino)benzoic acid
2.7.1.189 0.119
-
 at 0.1 mM ATP, pH 7.4, 22°C, recombinant enzyme Salmonella enterica subsp. enterica serovar Typhimurium 2-(3-chloroanilino)benzoic acid
2.7.1.189 0.141
-
 at 0.1 mM ATP, pH 7.4, 22°C, recombinant enzyme Salmonella enterica subsp. enterica serovar Typhimurium 2-(4-chloroanilino)benzoic acid

General Information

EC Number General Information Comment Organism
2.7.1.189 malfunction inhibition of LsrK leads to quorum sensing inactivation and interfere with the pathogenesis Salmonella enterica subsp. enterica serovar Typhimurium
2.7.1.189 additional information three-dimensional homology structure modeling of LsrK, overview. LsrK kinase has two domains: N-terminal domain of residues 13-260 (domain I) and C-terminal domain of residues 271-468 (domain II). These two domains form a prominent cleft at their interface including both the ATP and the substrate binding sites. This putative binding site constituted both the ATP binding site and the substrate binding site. The substrate binding site is located deep in the cleft, whereas the ATP binding site is located near the entrance of the pocket. (S)-4,5-Dihydroxypentane-2,3-dione (DPD) docking results show that the C5 position of DPD, where the phosphorylation occurs, orients toward ATP by forming interactions with Thr21 Salmonella enterica subsp. enterica serovar Typhimurium
2.7.1.189 physiological function LsrK is a kinase responsible for the phosphorylation of autoinducer-2, a signaling molecule involved in quorum sensing, the method of bacterial communication Salmonella enterica subsp. enterica serovar Typhimurium