Identification and characterization of two drug-like fragments that bind to the same cryptic binding pocket of Burkholderia pseudomallei DsbA

Petit, G.A.; Mohanty, B.; McMahon, R.M.; Nebl, S.; Hilko, D.H.; Wilde, K.L.; Scanlon, M.J.; Martin, J.L.; Halili, M.A.

doi:10.1107/S2059798321011475

Acta Crystallographica Section D
Acta Crystallographica
Section D STRUCTURAL BIOLOGY

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Figure 5
Polder map around bromophenoxy propanamide (fragment 1). Left panel, side view of 1 and corresponding polder map at 1.84 Å showing a positive Fourier density peak at 3 r.m.s.d. surrounding the fragment. Right panel, 90° rotation of the same region. The density on the right of the fragment in this orientation could be due to the binding of water molecules or crystallant molecules or a combination thereof. The electron density for the Br atom is intense (present at a contour level of 20 r.m.s.d. in the polder map or beyond 8 r.m.s.d. in the typical 2mF_o − DF_c maps).

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 78| Part 1| January 2022| Pages 75-90

https://doi.org/10.1107/S2059798321011475

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