The atomic resolution structure of human aldose reductase reveals that rearrangement of a bound ligand allows the opening of the safety-belt loop

The crystal structure of human aldose reductase in complex with citrate at 0.82 Å resolution simultaneously shows the closed and open conformations of the safety belt. The two conformations correlate with different binding modes of the ligand.

The structure of a d(gcGAACgc) duplex containing two consecutive bulged A residues in both strands suggests a molecular switch

Two octamers with a sequence d(gcGAACgc) are associated to each other to form two types of bulge-containing duplexes different in conformation of the bulged-out adenosine residues, suggesting a molecular switch of the protruded adenosine residues.

Structure of a d(TGGGGT) quadruplex crystallized in the presence of Li⁺ ions

The X-ray structure of a parallel-stranded quadruplex has been solved to 1.5 Å resolution. The role of solvent molecules is analyzed.

Probing the S2 site of factor VIIa to generate potent and selective inhibitors: the structure of BCX-3607 in complex with tissue factor–factor VIIa

Inhibition of the TF–FVIIa complex is seen as a promising target that is key to the development of clinical candidates for various cardiovascular applications. The crystal structure of the TF–FVIIa enzyme complex has been analyzed in order to design and synthesize small-molecule inhibitors.

Structure-assisted discovery of Variola major H1 phosphatase inhibitors

The structure of the dual-specificity H1 phosphatase encoded by the smallpox virus has been determined and used to identify small-molecule inhibitors by in silico screening methods.

On the application of molecular-dynamics simulations to validate thermal parameters and to optimize TLS-group selection for macromolecular refinement

Molecular-dynamics simulations of a small protein allowed an experimentally verifiable optimization of TLS-group selection.

Crystal structure of CD59: implications for molecular recognition of the complement proteins C8 and C9 in the membrane-attack complex

The crystal structure of the human complement protein CD59 is presented at 2.1 Å resolution. This structure is compared with a previous NMR model and the binding region for C8 and C9 is mapped.

Structural and pharmacological comparison of daboiatoxin from Daboia russelli siamensis with viperotoxin F and vipoxin from other vipers

The structure of the phospholipase A₂ toxin daboiatoxin from D. russelli siamensis (Myanmar) snake venom is reported.

Structure of human upstream binding factor HMG box 5 and site for binding of the cell-cycle regulatory factor TAF1

The 2.0 Å resolution crystal structure of hUBF HMG box5 has been solved using the single-wavelength anomalous-dispersion method, and the possible sites in hUBF HMG box5 which may interact with the first bromodomain in TAF1 were proposed.

Structure of the Streptococcus agalactiae family II inorganic pyrophosphatase at 2.80 Å resolution

The structure of S. agalactiae family II inorganic pyrophosphatase in the presence of the competitive inhibitor imidodiphosphate was solved at 2.80 Å resolution by molecular replacement. Its structure is compared with those of other family II pyrophosphatases and structurally possible phosphorylation sites are discussed.

Pseudo-merohedral twinning in monoclinic crystals of human orotidine-5′-monophosphate de­carboxylase

The crystal structure of orotidine-5′-monophosphate decarboxylase, the C-terminal domain of human UMP synthase, was determined by molecular replacement using data from highly pseudo-merohedrally twinned monoclinic crystals with a ≃ c unit-cell parameters.

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