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small molecule libraries  (TargetMol)
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TargetMol small molecule libraries
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kinase inhibitors  (TargetMol)
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The binding mode of AZD8186 within the active site cavity of Sa MetRS. ( A ) The overall structure of Sa MetRS in complex with AZD8186. ( B ) Detailed interactions between AZD8186 and Sa MetRS. ( C ) A 2D schematic depicting the interactions of AZD8186 with Sa MetRS. ( D ) Structural comparison of the AZD8186-bound and the ATP-bound (PDB code: 7WPL) Sa MetRS structures within the active site cavity. ( E ) Structural comparison of the AZD8186-bound and the l -Met-bound (PDB code: 7WPK) Sa MetRS structures. ( F ) Structural comparison of the AZD8186-bound and the tRNA Met -bound (modeled by Alphafold 3) Sa MetRS structures. ( G ) A schematic representation of the MetRS active pocket for the binding of three substrates. ( H ) A schematic representation showing that AZD8186 binds to all three substrate binding sites. ( I–K ) Distinct to MetRS bound with auxiliary site <t>inhibitors</t> chlorhexidine (CHX, PDB code: 8XM4) ( I ), P80 (PDB code: 7WPI) ( J ), and Chem1312 (PDB code: 4EG5) ( K ), Sa MetRS bound with AZD8186 displays a closed auxiliary site. This closure results from a unique conformational rearrangement of Val236 and Trp237 and may be specific to the triple-site inhibitory mechanism of AZD8186.
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in house kinase inhibitors library  (Prestwick Chemical)
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The binding mode of AZD8186 within the active site cavity of Sa MetRS. ( A ) The overall structure of Sa MetRS in complex with AZD8186. ( B ) Detailed interactions between AZD8186 and Sa MetRS. ( C ) A 2D schematic depicting the interactions of AZD8186 with Sa MetRS. ( D ) Structural comparison of the AZD8186-bound and the ATP-bound (PDB code: 7WPL) Sa MetRS structures within the active site cavity. ( E ) Structural comparison of the AZD8186-bound and the l -Met-bound (PDB code: 7WPK) Sa MetRS structures. ( F ) Structural comparison of the AZD8186-bound and the tRNA Met -bound (modeled by Alphafold 3) Sa MetRS structures. ( G ) A schematic representation of the MetRS active pocket for the binding of three substrates. ( H ) A schematic representation showing that AZD8186 binds to all three substrate binding sites. ( I–K ) Distinct to MetRS bound with auxiliary site <t>inhibitors</t> chlorhexidine (CHX, PDB code: 8XM4) ( I ), P80 (PDB code: 7WPI) ( J ), and Chem1312 (PDB code: 4EG5) ( K ), Sa MetRS bound with AZD8186 displays a closed auxiliary site. This closure results from a unique conformational rearrangement of Val236 and Trp237 and may be specific to the triple-site inhibitory mechanism of AZD8186.
In House Kinase Inhibitors Library, supplied by Prestwick Chemical, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
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kinase inhibitor library  (TargetMol)
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The binding mode of AZD8186 within the active site cavity of Sa MetRS. ( A ) The overall structure of Sa MetRS in complex with AZD8186. ( B ) Detailed interactions between AZD8186 and Sa MetRS. ( C ) A 2D schematic depicting the interactions of AZD8186 with Sa MetRS. ( D ) Structural comparison of the AZD8186-bound and the ATP-bound (PDB code: 7WPL) Sa MetRS structures within the active site cavity. ( E ) Structural comparison of the AZD8186-bound and the l -Met-bound (PDB code: 7WPK) Sa MetRS structures. ( F ) Structural comparison of the AZD8186-bound and the tRNA Met -bound (modeled by Alphafold 3) Sa MetRS structures. ( G ) A schematic representation of the MetRS active pocket for the binding of three substrates. ( H ) A schematic representation showing that AZD8186 binds to all three substrate binding sites. ( I–K ) Distinct to MetRS bound with auxiliary site <t>inhibitors</t> chlorhexidine (CHX, PDB code: 8XM4) ( I ), P80 (PDB code: 7WPI) ( J ), and Chem1312 (PDB code: 4EG5) ( K ), Sa MetRS bound with AZD8186 displays a closed auxiliary site. This closure results from a unique conformational rearrangement of Val236 and Trp237 and may be specific to the triple-site inhibitory mechanism of AZD8186.
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mitogen activated protein kinase mapk pathway inhibitors  (TargetMol)
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The binding mode of AZD8186 within the active site cavity of Sa MetRS. ( A ) The overall structure of Sa MetRS in complex with AZD8186. ( B ) Detailed interactions between AZD8186 and Sa MetRS. ( C ) A 2D schematic depicting the interactions of AZD8186 with Sa MetRS. ( D ) Structural comparison of the AZD8186-bound and the ATP-bound (PDB code: 7WPL) Sa MetRS structures within the active site cavity. ( E ) Structural comparison of the AZD8186-bound and the l -Met-bound (PDB code: 7WPK) Sa MetRS structures. ( F ) Structural comparison of the AZD8186-bound and the tRNA Met -bound (modeled by Alphafold 3) Sa MetRS structures. ( G ) A schematic representation of the MetRS active pocket for the binding of three substrates. ( H ) A schematic representation showing that AZD8186 binds to all three substrate binding sites. ( I–K ) Distinct to MetRS bound with auxiliary site <t>inhibitors</t> chlorhexidine (CHX, PDB code: 8XM4) ( I ), P80 (PDB code: 7WPI) ( J ), and Chem1312 (PDB code: 4EG5) ( K ), Sa MetRS bound with AZD8186 displays a closed auxiliary site. This closure results from a unique conformational rearrangement of Val236 and Trp237 and may be specific to the triple-site inhibitory mechanism of AZD8186.
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l1200 library  (Selleck Chemicals)
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The binding mode of AZD8186 within the active site cavity of Sa MetRS. ( A ) The overall structure of Sa MetRS in complex with AZD8186. ( B ) Detailed interactions between AZD8186 and Sa MetRS. ( C ) A 2D schematic depicting the interactions of AZD8186 with Sa MetRS. ( D ) Structural comparison of the AZD8186-bound and the ATP-bound (PDB code: 7WPL) Sa MetRS structures within the active site cavity. ( E ) Structural comparison of the AZD8186-bound and the l -Met-bound (PDB code: 7WPK) Sa MetRS structures. ( F ) Structural comparison of the AZD8186-bound and the tRNA Met -bound (modeled by Alphafold 3) Sa MetRS structures. ( G ) A schematic representation of the MetRS active pocket for the binding of three substrates. ( H ) A schematic representation showing that AZD8186 binds to all three substrate binding sites. ( I–K ) Distinct to MetRS bound with auxiliary site <t>inhibitors</t> chlorhexidine (CHX, PDB code: 8XM4) ( I ), P80 (PDB code: 7WPI) ( J ), and Chem1312 (PDB code: 4EG5) ( K ), Sa MetRS bound with AZD8186 displays a closed auxiliary site. This closure results from a unique conformational rearrangement of Val236 and Trp237 and may be specific to the triple-site inhibitory mechanism of AZD8186.
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kinase inhibitor  (Selleck Chemicals)
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The binding mode of AZD8186 within the active site cavity of Sa MetRS. ( A ) The overall structure of Sa MetRS in complex with AZD8186. ( B ) Detailed interactions between AZD8186 and Sa MetRS. ( C ) A 2D schematic depicting the interactions of AZD8186 with Sa MetRS. ( D ) Structural comparison of the AZD8186-bound and the ATP-bound (PDB code: 7WPL) Sa MetRS structures within the active site cavity. ( E ) Structural comparison of the AZD8186-bound and the l -Met-bound (PDB code: 7WPK) Sa MetRS structures. ( F ) Structural comparison of the AZD8186-bound and the tRNA Met -bound (modeled by Alphafold 3) Sa MetRS structures. ( G ) A schematic representation of the MetRS active pocket for the binding of three substrates. ( H ) A schematic representation showing that AZD8186 binds to all three substrate binding sites. ( I–K ) Distinct to MetRS bound with auxiliary site <t>inhibitors</t> chlorhexidine (CHX, PDB code: 8XM4) ( I ), P80 (PDB code: 7WPI) ( J ), and Chem1312 (PDB code: 4EG5) ( K ), Sa MetRS bound with AZD8186 displays a closed auxiliary site. This closure results from a unique conformational rearrangement of Val236 and Trp237 and may be specific to the triple-site inhibitory mechanism of AZD8186.
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fda approved kinase inhibitor compounds  (TargetMol)
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The binding mode of AZD8186 within the active site cavity of Sa MetRS. ( A ) The overall structure of Sa MetRS in complex with AZD8186. ( B ) Detailed interactions between AZD8186 and Sa MetRS. ( C ) A 2D schematic depicting the interactions of AZD8186 with Sa MetRS. ( D ) Structural comparison of the AZD8186-bound and the ATP-bound (PDB code: 7WPL) Sa MetRS structures within the active site cavity. ( E ) Structural comparison of the AZD8186-bound and the l -Met-bound (PDB code: 7WPK) Sa MetRS structures. ( F ) Structural comparison of the AZD8186-bound and the tRNA Met -bound (modeled by Alphafold 3) Sa MetRS structures. ( G ) A schematic representation of the MetRS active pocket for the binding of three substrates. ( H ) A schematic representation showing that AZD8186 binds to all three substrate binding sites. ( I–K ) Distinct to MetRS bound with auxiliary site <t>inhibitors</t> chlorhexidine (CHX, PDB code: 8XM4) ( I ), P80 (PDB code: 7WPI) ( J ), and Chem1312 (PDB code: 4EG5) ( K ), Sa MetRS bound with AZD8186 displays a closed auxiliary site. This closure results from a unique conformational rearrangement of Val236 and Trp237 and may be specific to the triple-site inhibitory mechanism of AZD8186.
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library of 278 fda approved kinase inhibitor compounds  (TargetMol)
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The binding mode of AZD8186 within the active site cavity of Sa MetRS. ( A ) The overall structure of Sa MetRS in complex with AZD8186. ( B ) Detailed interactions between AZD8186 and Sa MetRS. ( C ) A 2D schematic depicting the interactions of AZD8186 with Sa MetRS. ( D ) Structural comparison of the AZD8186-bound and the ATP-bound (PDB code: 7WPL) Sa MetRS structures within the active site cavity. ( E ) Structural comparison of the AZD8186-bound and the l -Met-bound (PDB code: 7WPK) Sa MetRS structures. ( F ) Structural comparison of the AZD8186-bound and the tRNA Met -bound (modeled by Alphafold 3) Sa MetRS structures. ( G ) A schematic representation of the MetRS active pocket for the binding of three substrates. ( H ) A schematic representation showing that AZD8186 binds to all three substrate binding sites. ( I–K ) Distinct to MetRS bound with auxiliary site <t>inhibitors</t> chlorhexidine (CHX, PDB code: 8XM4) ( I ), P80 (PDB code: 7WPI) ( J ), and Chem1312 (PDB code: 4EG5) ( K ), Sa MetRS bound with AZD8186 displays a closed auxiliary site. This closure results from a unique conformational rearrangement of Val236 and Trp237 and may be specific to the triple-site inhibitory mechanism of AZD8186.
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l1610  (TargetMol)
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The binding mode of AZD8186 within the active site cavity of Sa MetRS. ( A ) The overall structure of Sa MetRS in complex with AZD8186. ( B ) Detailed interactions between AZD8186 and Sa MetRS. ( C ) A 2D schematic depicting the interactions of AZD8186 with Sa MetRS. ( D ) Structural comparison of the AZD8186-bound and the ATP-bound (PDB code: 7WPL) Sa MetRS structures within the active site cavity. ( E ) Structural comparison of the AZD8186-bound and the l -Met-bound (PDB code: 7WPK) Sa MetRS structures. ( F ) Structural comparison of the AZD8186-bound and the tRNA Met -bound (modeled by Alphafold 3) Sa MetRS structures. ( G ) A schematic representation of the MetRS active pocket for the binding of three substrates. ( H ) A schematic representation showing that AZD8186 binds to all three substrate binding sites. ( I–K ) Distinct to MetRS bound with auxiliary site <t>inhibitors</t> chlorhexidine (CHX, PDB code: 8XM4) ( I ), P80 (PDB code: 7WPI) ( J ), and Chem1312 (PDB code: 4EG5) ( K ), Sa MetRS bound with AZD8186 displays a closed auxiliary site. This closure results from a unique conformational rearrangement of Val236 and Trp237 and may be specific to the triple-site inhibitory mechanism of AZD8186.
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The binding mode of AZD8186 within the active site cavity of Sa MetRS. ( A ) The overall structure of Sa MetRS in complex with AZD8186. ( B ) Detailed interactions between AZD8186 and Sa MetRS. ( C ) A 2D schematic depicting the interactions of AZD8186 with Sa MetRS. ( D ) Structural comparison of the AZD8186-bound and the ATP-bound (PDB code: 7WPL) Sa MetRS structures within the active site cavity. ( E ) Structural comparison of the AZD8186-bound and the l -Met-bound (PDB code: 7WPK) Sa MetRS structures. ( F ) Structural comparison of the AZD8186-bound and the tRNA Met -bound (modeled by Alphafold 3) Sa MetRS structures. ( G ) A schematic representation of the MetRS active pocket for the binding of three substrates. ( H ) A schematic representation showing that AZD8186 binds to all three substrate binding sites. ( I–K ) Distinct to MetRS bound with auxiliary site inhibitors chlorhexidine (CHX, PDB code: 8XM4) ( I ), P80 (PDB code: 7WPI) ( J ), and Chem1312 (PDB code: 4EG5) ( K ), Sa MetRS bound with AZD8186 displays a closed auxiliary site. This closure results from a unique conformational rearrangement of Val236 and Trp237 and may be specific to the triple-site inhibitory mechanism of AZD8186.

Journal: Nucleic Acids Research

Article Title: Discovery of a triple-site inhibitor targeting bacterial methionyl-tRNA synthetase through combined drug repurposing screening and generative AI-assisted optimization

doi: 10.1093/nar/gkag488

Figure Lengend Snippet: The binding mode of AZD8186 within the active site cavity of Sa MetRS. ( A ) The overall structure of Sa MetRS in complex with AZD8186. ( B ) Detailed interactions between AZD8186 and Sa MetRS. ( C ) A 2D schematic depicting the interactions of AZD8186 with Sa MetRS. ( D ) Structural comparison of the AZD8186-bound and the ATP-bound (PDB code: 7WPL) Sa MetRS structures within the active site cavity. ( E ) Structural comparison of the AZD8186-bound and the l -Met-bound (PDB code: 7WPK) Sa MetRS structures. ( F ) Structural comparison of the AZD8186-bound and the tRNA Met -bound (modeled by Alphafold 3) Sa MetRS structures. ( G ) A schematic representation of the MetRS active pocket for the binding of three substrates. ( H ) A schematic representation showing that AZD8186 binds to all three substrate binding sites. ( I–K ) Distinct to MetRS bound with auxiliary site inhibitors chlorhexidine (CHX, PDB code: 8XM4) ( I ), P80 (PDB code: 7WPI) ( J ), and Chem1312 (PDB code: 4EG5) ( K ), Sa MetRS bound with AZD8186 displays a closed auxiliary site. This closure results from a unique conformational rearrangement of Val236 and Trp237 and may be specific to the triple-site inhibitory mechanism of AZD8186.

Article Snippet: A library of 2160 kinase inhibitors (TargetMol, Cat No. L1600) was utilized as a focused set for identifying new scaffold inhibitors against bacterial type 1 MetRS, since both kinases and MetRS use ATP as a substrate.

Techniques: Binding Assay, Comparison, Docking Assay