Yuhang-CADD
commented
3 months ago Closed Yuhang-CADD closed 3 months ago
Yuhang-CADD
commented
3 months ago 
eyermanncj
commented
3 months ago Compound 23 is a canonical siderophore well established in beta-lactam antibiotics.
@.***
Sent from Mailhttps://go.microsoft.com/fwlink/?LinkId=550986 for Windows
From: Yuhang Wang @.> Sent: Sunday, March 10, 2024 4:51:19 AM To: opensourceantibiotics/murligase @.> Cc: Eyermann, Charles @.>; Mention @.> Subject: [opensourceantibiotics/murligase] Women Power Mur Ligase Meeting Mar 2024 (Issue #108)
Date: Mar 12th 2024 Time: 2pm UK time other timezoneshttps://www.timeanddate.com/worldclock/meetingdetails.html?year=2024&month=3&day=12&hour=14&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: #107https://github.com/opensourceantibiotics/murligase/issues/107 Who can come?: Anyone. No need to say anything unless you'd like to.
Apologies:
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
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 listhttps://github.com/opensourceantibiotics/murligase/wiki/PDB-and-Fragalysis.
5) De Novo Computational Modelling
@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)
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
Apr 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/108, or unsubscribehttps://github.com/notifications/unsubscribe-auth/ARPJVXVL2CFVFPSHQCVYVYTYXQNIPAVCNFSM6AAAAABEOZOXBWVHI2DSMVQWIX3LMV43ASLTON2WKOZSGE3TONRQHA2DOMI. You are receiving this because you were mentioned.Message ID: @.***>
Yuhang-CADD
commented
3 months ago 
AJLloyd105
commented
3 months ago Hi, Same data as Yuhang posted but also with calculated Ki values assuming tight binding ATP-competitive inhibition. IC50 summaries IC50 and Ki values 120324.pptx
Date: Mar 12th 2024 Time: 2pm UK time other timezones
Place: https://ucl.zoom.us/j/91379419977
Recording: https://www.youtube.com/watch?v=TTUdzhrXp8I
Previous Meeting: #107 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
Apr 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.