rhanson1046
commented
4 weeks ago I will be in the Balkans and unable to attend this meeting. Robert N Hanson Matthews Distinguished University Professor emeritus
From: Yuhang Wang @.> Sent: Friday, June 7, 2024 8:48 AM To: opensourceantibiotics/murligase @.> Cc: Hanson, Robert @.>; Team mention @.> Subject: [opensourceantibiotics/murligase] Fathers' Party Mur Ligase Meeting June 2024 (Issue #111)
Date: June 11th 2024 Time: 2pm UK time other timezoneshttps://www.timeanddate.com/worldclock/meetingdetails.html?year=2024&month=6&day=11&hour=13&min=0&sec=0&p1=43&p2=136&p3=37&p4=771&p5=235&p6=152&p7=770&p8=250&p9=196&p10=240
Place: https://ucl.zoom.us/j/91379419977
Recording:
Previous Meeting: #110https://github.com/opensourceantibiotics/murligase/issues/110 Who can come?: Anyone. No need to say anything unless you'd like to.
Apologies: Laura, Chris...
Decks: Please @opensourceantibiotics/murligasehttps://github.com/orgs/opensourceantibiotics/teams/murligase remember that if you share slides/info, to drag and drop those into a comment on this page, below. Very easy and saves @mattoddhttps://github.com/mattodd having to pester you.
Agenda:
Key things today are:
i) Multi-targeting compounds identified from Warwick and Atomwise collections. Updates on any new IC50 or crystallographic or microbiology data.
ii) New data from Warwick on the contributed AZ compounds (retest at a lower concentration).
iii) Update on crystallographic data of AZ compound 4 (WYH9 compound) in Pae MurD ligase.
(please add if you'd like to prioritise anything)
1) Multi-targeting Compounds from the Warwick/NEU Enamine Collection and Atomwise Compounds
- @AJLloyd105https://github.com/AJLloyd105 to update on further enzymatic screening of compounds from the Warwick Enamine Collection and Atomwise libraries, following discovery of the hits shown herehttps://github.com/opensourceantibiotics/murligase/issues/86#issuecomment-1181679561.
- @LauraDS1https://github.com/LauraDS1 to update on any soaking and/or co-crystallisation experiments with these compounds, following (last update herehttps://github.com/opensourceantibiotics/murligase/issues/87#issuecomment-1209897588. Update on crystallography trials at The University of Kansas (Scott Lovell, via @bartrumhttps://github.com/bartrum): Compound J06 (Z2010503124).
- @gfsfernandeshttps://github.com/gfsfernandes to update on current research in design of improved binders vs TB murs.
2) Multi-targeting Elaborated Fragments from Diamond Fragment Screen
- @LauraDS1https://github.com/LauraDS1 to update on screening (inhibition, SPR, soak) of elaborated Diamond fragments sent by @edwintsehttps://github.com/edwintse in #84https://github.com/opensourceantibiotics/murligase/issues/84.
3) Variants of AZ Compounds
These will include guanidinium and pyridinium derivatives to try to combat efflux.
- @Yuhang-CADDhttps://github.com/Yuhang-CADD's 1st batch of fresh samples of AZ5595 and derivatives (Alcohols & Amines) need complete data from @AJLloyd105https://github.com/AJLloyd105
- @Yuhang-CADDhttps://github.com/Yuhang-CADD's 2nd batch of fresh samples of AZ5595 and derivatives (Amines & Guanidiniums) need complete data from @AJLloyd105https://github.com/AJLloyd105
- @Yuhang-CADDhttps://github.com/Yuhang-CADD's 3rd batch of fresh samples of AZ5595 and derivatives (Guanidiniums & Pyridiniums) in progress.
4) New Protein Structures
No new structures to add to the PDB listhttps://github.com/opensourceantibiotics/murligase/wiki/PDB-and-Fragalysis.
5) De Novo Computational Modelling
- @mattoddhttps://github.com/mattodd to organise what is known of the competition compounds and what is needed to write the work up for publication.
@Yuhang-CADDhttps://github.com/Yuhang-CADD has paused synthesis of @jhjensen2https://github.com/jhjensen2's originally-suggested compounds (last update was herehttps://github.com/opensourceantibiotics/murligase/issues/75#issuecomment-1122296547 while the AZ derivatives are being made.
6) CC4CARB Proposal (#93https://github.com/opensourceantibiotics/murligase/issues/93)
- @mattoddhttps://github.com/mattodd and @eyermanncjhttps://github.com/eyermanncj to finalise current CC4CARB draft and submit. Help is needed from Warwick on commitment to compound evaluation.
7) Misc/AOB
Last time @AJLloyd105https://github.com/AJLloyd105 reported on the evaluation, enzymatically, of "double-headed" compounds containing uridine and ATP binders: . These were found to be binders and will be investigated further (need to upload deck). @AJLloyd105https://github.com/AJLloyd105 to update as appropriate.
8) Mothballs (if no actions then these need to be linked in wiki and closed)
@mattoddhttps://github.com/mattodd is in the process of converting old items to the wiki
Next Meeting
July 9th 2pm UK time
L'esprit de l'escalier
If you'd like to follow up after the meeting, please comment below. You can also email, but please be clear if anything in the email should not be public domain - the default is always open.
— Reply to this email directly, view it on GitHubhttps://github.com/opensourceantibiotics/murligase/issues/111, or unsubscribehttps://github.com/notifications/unsubscribe-auth/ANGWX5PJC4LRVRUYNY2ZNUDZGG2ZTAVCNFSM6AAAAABI6WTUMKVHI2DSMVQWIX3LMV43ASLTON2WKOZSGM2DANJRGQYDCNA. You are receiving this because you are on a team that was mentioned.Message ID: @.***>
Yuhang-CADD
mattodd
gfsfernandes
Date: June 11th 2024 Time: 2pm UK time other timezones
Place: https://ucl.zoom.us/j/91379419977
Recording: https://youtu.be/Y44RLBjU-1w?si=4ryTqW1Was4lW6mG
Previous Meeting: #110 Who can come?: Anyone. No need to say anything unless you'd like to.
Apologies:
Decks: Please @opensourceantibiotics/murligase remember that if you share slides/info, to drag and drop those into a comment on this page, below. Very easy and saves @mattodd having to pester you.
Agenda:
Key things today are:
i) Multi-targeting compounds identified from Warwick and Atomwise collections. Updates on any new IC50 or crystallographic or microbiology data.
ii) New data from Warwick on the contributed AZ compounds (retest at a lower concentration).
iii) Update on crystallographic data of AZ compound 4 (WYH9 compound) in Pae MurD ligase.
(please add if you'd like to prioritise anything)
1) Multi-targeting Compounds from the Warwick/NEU Enamine Collection and Atomwise Compounds
2) Multi-targeting Elaborated Fragments from Diamond Fragment Screen
3) Variants of AZ Compounds
These will include guanidinium and pyridinium derivatives to try to combat efflux.
4) New Protein Structures
No new structures to add to the PDB list.
5) De Novo Computational Modelling
@Yuhang-CADD has paused synthesis of @jhjensen2's originally-suggested compounds (last update was here while the AZ derivatives are being made.
6) CC4CARB Proposal (#93)
7) Misc/AOB
Last time @AJLloyd105 reported on the evaluation, enzymatically, of "double-headed" compounds containing uridine and ATP binders: . These were found to be binders and will be investigated further (need to upload deck). @AJLloyd105 to update as appropriate.
8) Mothballs (if no actions then these need to be linked in wiki and closed)
@mattodd is in the process of converting old items to the wiki
Next Meeting
July 9th 2pm UK time
L'esprit de l'escalier
If you'd like to follow up after the meeting, please comment below. You can also email, but please be clear if anything in the email should not be public domain - the default is always open.