2HYN

Complete ensemble of NMR structures of unphosphorylated human phospholamban pentamer

2HYN の概要

• エントリーDOI: 10.2210/pdb2hyn/pdb
• 関連するPDBエントリー: 1ZLL
• 分子名称: Cardiac phospholamban (1 entity in total)
• 機能のキーワード: symmetric homo-oligomer, pentamer, protein complex, leu/ile zipper, super coil, channel, membrane protein-signaling protein complex, membrane protein/signaling protein
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Mitochondrion membrane; Single-pass membrane protein: P26678
• タンパク質・核酸の鎖数: 5
• 化学式量合計: 30572.88

構造登録者

Potluri, S.,Yan, A.K.,Chou, J.J.,Donald, B.R.,Bailey-Kellogg, C. (登録日: 2006-08-07, 公開日: 2006-08-29, 最終更新日: 2024-05-29)

主引用文献

Potluri, S.,Yan, A.K.,Chou, J.J.,Donald, B.R.,Bailey-Kellogg, C.
Structure determination of symmetric homo-oligomers by a complete search of symmetry configuration space, using NMR restraints and van der Waals packing.
Proteins, 65:203-219, 2006

PubMed Abstract: Structural studies of symmetric homo-oligomers provide mechanistic insights into their roles in essential biological processes, including cell signaling and cellular regulation. This paper presents a novel algorithm for homo-oligomeric structure determination, given the subunit structure, that is both complete, in that it evaluates all possible conformations, and data-driven, in that it evaluates conformations separately for consistency with experimental data and for quality of packing. Completeness ensures that the algorithm does not miss the native conformation, and being data-driven enables it to assess the structural precision possible from data alone. Our algorithm performs a branch-and-bound search in the symmetry configuration space, the space of symmetry axis parameters (positions and orientations) defining all possible C(n) homo-oligomeric complexes for a given subunit structure. It eliminates those symmetry axes inconsistent with intersubunit nuclear Overhauser effect (NOE) distance restraints and then identifies conformations representing any consistent, well-packed structure to within a user-defined similarity level. For the human phospholamban pentamer in dodecylphosphocholine micelles, using the structure of one subunit determined from a subset of the experimental NMR data, our algorithm identifies a diverse set of complex structures consistent with the nine intersubunit NOE restraints. The distribution of determined structures provides an objective characterization of structural uncertainty: backbone RMSD to the previously determined structure ranges from 1.07 to 8.85 A, and variance in backbone atomic coordinates is an average of 12.32 A(2). Incorporating vdW packing reduces structural diversity to a maximum backbone RMSD of 6.24 A and an average backbone variance of 6.80 A(2). By comparing data consistency and packing quality under different assumptions of oligomeric number, our algorithm identifies the pentamer as the most likely oligomeric state of phospholamban, demonstrating that it is possible to determine the oligomeric number directly from NMR data. Additional tests on a number of homo-oligomers, from dimer to heptamer, similarly demonstrate the power of our method to provide unbiased determination and evaluation of homo-oligomeric complex structures.

PubMed: 16897780
DOI: 10.1002/prot.21091

実験手法

SOLUTION NMR