About: Overall RMSD for domains A,N, and P (a,c,e) apo and (b,d,f) holo configurations. Rows correspond to aMD run (e,f). Plots are colored according to cytosolic domains A (red), N (green), P (blue), and bundle helices (purple).

1su4

Calcium binding and allosteric signaling mechanisms for the sarcoplasmic reticulum Ca2+ ATPase†

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Details.

Scientist
J.Andrew MC Cammon
Protein
SERCA(calcium ATPase)
Ligand
protein apo and holo form
Simulation Duration
200ns
InChIKey
LLEBFOGPKXFKIL-QCBZUUICSA-M
SMILES
C[C@H](CCC(=O)N[C@@H](CO)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
Molecular Formula
C27H44NO7-
Protein Details
Ca2+ ATPase (SERCA) is a membrane-bound pump that utilizes ATP to drive calcium ions from the myocyte cytosol against the higher calcium concentration in the sarcoplasmic reticulum. Conformational transitions associated with Ca2+-binding are important to its catalytic function.
Ligand Details
IT REPRESENT SPACE FILLING SPHERE.
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