6X9Z

De novo design of transmembrane beta-barrels

Summary for 6X9Z

• Entry DOI: 10.2210/pdb6x9z/pdb
• Descriptor: Transmembrane beta-barrels (2 entities in total)
• Functional Keywords: transmembrane beta-barrels, de novo design, de novo protein
• Biological source: synthetic construct
• Total number of polymer chains: 1
• Total formula weight: 13424.06

Authors

Bera, A.K.,Vorobieva, A.A.,Kang, A.S.,Baker, D. (deposition date: 2020-06-03, release date: 2021-02-17, Last modification date: 2024-04-03)

Primary citation

Vorobieva, A.A.,White, P.,Liang, B.,Horne, J.E.,Bera, A.K.,Chow, C.M.,Gerben, S.,Marx, S.,Kang, A.,Stiving, A.Q.,Harvey, S.R.,Marx, D.C.,Khan, G.N.,Fleming, K.G.,Wysocki, V.H.,Brockwell, D.J.,Tamm, L.K.,Radford, S.E.,Baker, D.
De novo design of transmembrane beta barrels.
Science, 371:-, 2021

PubMed Abstract: Transmembrane β-barrel proteins (TMBs) are of great interest for single-molecule analytical technologies because they can spontaneously fold and insert into membranes and form stable pores, but the range of pore properties that can be achieved by repurposing natural TMBs is limited. We leverage the power of de novo computational design coupled with a "hypothesis, design, and test" approach to determine TMB design principles, notably, the importance of negative design to slow β-sheet assembly. We design new eight-stranded TMBs, with no homology to known TMBs, that insert and fold reversibly into synthetic lipid membranes and have nuclear magnetic resonance and x-ray crystal structures very similar to the computational models. These advances should enable the custom design of pores for a wide range of applications.

PubMed: 33602829
DOI: 10.1126/science.abc8182

Experimental method

X-RAY DIFFRACTION (2.05 Å)