MID2-Pocket-SAR

Fragalysis targets MID2A
#1

Identify pocket frags for SAR

#2

https://fragalysis.diamond.ac.uk/viewer/react/projects/1548/1184

#3

https://fragalysis.diamond.ac.uk/viewer/react/projects/1548/1185

#4

https://fragalysis.diamond.ac.uk/viewer/react/projects/1548/1186

#5

https://fragalysis.diamond.ac.uk/viewer/react/projects/1548/1187

#6

https://fragalysis.diamond.ac.uk/viewer/react/projects/1548/1189

#7

Frags X0623 and X0041 yield pretty large conformation change with tryptophan being displaced. Have common hydrogen bonding with a water and also single atom linking “dumbbells” that possible encourages this conformation of the ligand.
https://fragalysis.diamond.ac.uk/viewer/react/projects/1548/1202

#8

Warren and I double checked the structures in the maps. The waters are definitely there. We also notices that Cys577 shifted. In some of the other structures there are alternative conformations for that Cys577, but they weren’t modelled in.
MID2A-x0041

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image599Ă—505 149 KB

MID2A-x0623
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