Fig. 5: Structures of fragment derived hits binding to pocket A’. | Nature Communications

Fig. 5: Structures of fragment derived hits binding to pocket A’.

From: Structural insights into human brachyury DNA recognition and discovery of progressible binders for cancer therapy

Fig. 5

a Crystal Structure of 5QS9 in pocket A’ of brachyury. b Crystal Structure of 5QSD in pocket A’ of brachyury. These two compounds occupy very similar binding modes in this space. The primary interaction in these fragments is a hydrogen bond to ARG180 from the amide functional group (this can be observed in both 5QS9 and 5QSD). c Crystal Structure of Compound 1B (PDBid 7ZK2) in pocket A’ of brachyury. Showing contact to ARG180, and further interactions with the hydrophobic pocket surface. d Crystal structure of compound 11 in complex with brachyury (PDBid 8A7N) forming hydrophobic contacts with a conserved hydrophobic cleft.

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