An overview of comparative modelling and resources dedicated to large-scale modelling of genome sequences

This paper reviews the recent advances in computational template-based structural modelling and proposes the subclustering of protein domain superfamilies to guide the template-selection process.

Activity inhibition and crystal polymorphism induced by active-site metal swapping

The effect of ion swapping on the activity of an Arenaviridae exonuclease is reported.

Toscana virus nucleoprotein oligomer organization observed in solution

The nucleoprotein of Toscana virus forms mainly open fivefold oligomers consistent with the encapsidation mechanism of phlebovirus RNA both in solution and under physiological conditions.

Binding of hydroxycitrate to human ATP-citrate lyase

Hydroxycitrate was co-crystallized with the amino-terminal portion of human ATP-citrate lyase in order to learn how this competitive inhibitor binds. Crystals diffracting to high resolution were obtained by adding cleavage sites in the protein to remove a disordered linker. This strategy could be useful for other proteins that do not crystallize well.

Crystal structure of the PEG-bound SH3 domain of myosin IB from Entamoeba histolytica reveals its mode of ligand recognition

An in-depth analysis of the PEG-bound C-terminal SH3 domain of myosin IB from Entamoeba histolytica has been performed, which reveals the mode of ligand recognition and will be helpful in the identification of probable binding partners of E. histolytica myosin IB.

Structural basis for the regulation of chemotaxis by MapZ in the presence of c-di-GMP

The structure of CheR1 in complex with c-di-GMP-bound MapZ is reported and the complex biochemical process which involves CheR1, MapZ, SAH/SAM and c-di-GMP is revealed.

The role of conserved surface hydrophobic residues in the carbapenemase activity of the class D β-lactamases

The crystal structure of the class D carbapenemase OXA-143 from A. baumannii shows that a conserved valine residue on the protein surface controls access of the deacylating water molecule to the active site of the enzyme. Analysis of the structures of other class D carbapenemases implicates movement of juxtaposed surface valine and leucine residues in a universal deacylation mechanism for these enzymes.

Protein–ligand complex structure from serial femtosecond crystallography using soaked thermolysin microcrystals and comparison with structures from synchrotron radiation

The applicability of the ligand-soaking method in serial femtosecond crystallography has been examined to examine the feasibility of pharmaceutical applications of X-ray free-electron lasers.