4J2T

Inhibitor-bound Ca2+ ATPase

4J2T の概要

• エントリーDOI: 10.2210/pdb4j2t/pdb
• 関連するPDBエントリー: 2C8K 3N5K 3NAL 3NAM 3NAN
• 分子名称: SERCA1a, (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3a,4-bis(butanoyloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2E)-2-methylbut-2-enoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate, PHOSPHATIDYLETHANOLAMINE, ... (5 entities in total)
• 機能のキーワード: p-type atpase, calcium transport, thapsigargin analog, sarco(endo)plasmic reticulum, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• 由来する生物種: Oryctolagus cuniculus (rabbit)
• 細胞内の位置: Membrane ; Multi-pass membrane protein : B6CAM1
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 111096.56

構造登録者

Paulsen, E.S.,Villadsen, J.,Tenori, E.,Liu, H.,Lie, M.A.,Bonde, D.F.,Bublitz, M.,Olesen, C.,Autzen, H.E.,Dach, I.,Sehgal, P.,Moller, J.V.,Schiott, B.,Nissen, P.,Christensen, S.B. (登録日: 2013-02-05, 公開日: 2013-06-19, 最終更新日: 2024-10-16)

主引用文献

Paulsen, E.S.,Villadsen, J.,Tenori, E.,Liu, H.,Bonde, D.F.,Lie, M.A.,Bublitz, M.,Olesen, C.,Autzen, H.E.,Dach, I.,Sehgal, P.,Nissen, P.,Moller, J.V.,Schiott, B.,Christensen, S.B.
Water-mediated interactions influence the binding of thapsigargin to sarco/endoplasmic reticulum calcium adenosinetriphosphatase.
J.Med.Chem., 56:3609-3619, 2013

PubMed Abstract: A crystal structure suggests four water molecules are present in the binding cavity of thapsigargin in sarco/endoplasmic reticulum calcium ATPase (SERCA). Computational chemistry indicates that three of these water molecules mediate an extensive hydrogen-bonding network between thapsigargin and the backbone of SERCA. The orientation of the thapsigargin molecule in SERCA is crucially dependent on these interactions. The hypothesis has been verified by measuring the affinity of newly synthesized model compounds, which are prevented from participating in such water-mediated interactions as hydrogen-bond donors.

PubMed: 23574308
DOI: 10.1021/jm4001083

実験手法

X-RAY DIFFRACTION (3.2 Å)