Magnesium in PDB 4bew: Serca Bound to Phosphate Analogue

All present enzymatic activity of Serca Bound to Phosphate Analogue:
3.6.3.8;

The structure of Serca Bound to Phosphate Analogue, PDB code: 4bew was solved by N.D.Drachmann, D.Mattle, M.Laursen, M.Bublitz, C.Olesen, J.V.Moeller, P.Nissen, J.P.Morth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.972 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	101.430, 108.870, 274.310, 90.00, 90.00, 90.00
R / Rfree (%)	16.87 / 20.74

The structure of Serca Bound to Phosphate Analogue also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Potassium	(K)	2 atoms
Manganese	(Mn)	3 atoms

The binding sites of Magnesium atom in the Serca Bound to Phosphate Analogue (pdb code 4bew). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Serca Bound to Phosphate Analogue, PDB code: 4bew:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Serca Bound to Phosphate Analogue


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Serca Bound to Phosphate Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1002 b:34.4 occ:1.00 F1 A:MGF1950 2.0 40.0 1.0 OD1 A:ASP703 2.0 45.7 1.0 OD2 A:ASP351 2.1 39.3 1.0 O A:HOH2075 2.1 36.3 1.0 O A:HOH2115 2.2 36.8 1.0 O A:THR353 2.3 34.5 1.0 CG A:ASP703 3.0 40.8 1.0 CG A:ASP351 3.0 42.5 1.0 OD2 A:ASP703 3.2 48.0 1.0 OD1 A:ASP351 3.3 37.8 1.0 C A:THR353 3.4 36.5 1.0 MG A:MGF1950 3.7 41.5 1.0 OD2 A:ASP707 4.0 45.3 1.0 CA A:THR353 4.1 37.1 1.0 CB A:THR353 4.2 30.2 1.0 CA A:GLY182 4.2 28.4 1.0 N A:GLY704 4.2 34.8 1.0 OG1 A:THR355 4.2 42.5 1.0 O A:GLY182 4.3 38.3 1.0 N A:THR353 4.3 34.6 1.0 CB A:ASP351 4.3 41.9 1.0 CB A:ASP703 4.4 32.8 1.0 N A:GLY354 4.5 37.7 1.0 F3 A:MGF1950 4.5 40.8 1.0 F2 A:MGF1950 4.5 45.5 1.0 N A:ASP703 4.5 34.3 1.0 CA A:GLY704 4.6 33.0 1.0 CG2 A:THR353 4.6 22.9 1.0 OD1 A:ASN706 4.7 40.1 1.0 C A:GLY182 4.7 40.4 1.0 CA A:GLY354 4.7 36.1 1.0 C A:ASP703 4.8 38.8 1.0 CA A:ASP703 4.8 34.5 1.0 O A:HOH1951 4.8 39.8 1.0 N A:THR355 5.0 35.7 1.0 CG A:ASP707 5.0 40.6 1.0

Magnesium binding site 2 out of 4 in the Serca Bound to Phosphate Analogue


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Serca Bound to Phosphate Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1950 b:41.5 occ:1.00 MG A:MGF1950 0.0 41.5 1.0 F2 A:MGF1950 1.8 45.5 1.0 F1 A:MGF1950 1.8 40.0 1.0 F3 A:MGF1950 1.8 40.8 1.0 O A:HOH1951 1.8 39.8 1.0 OD1 A:ASP351 2.4 37.8 1.0 CG A:ASP351 3.4 42.5 1.0 OG1 A:THR625 3.5 31.3 1.0 O A:THR181 3.5 40.9 1.0 N A:GLY626 3.6 36.8 1.0 MG A:MG1002 3.7 34.4 1.0 OD2 A:ASP351 3.7 39.3 1.0 N A:THR353 3.8 34.6 1.0 CB A:THR353 3.9 30.2 1.0 O A:HOH2115 3.9 36.8 1.0 CA A:GLY182 4.0 28.4 1.0 OE2 A:GLU183 4.0 36.4 1.0 CA A:THR625 4.1 28.2 1.0 NZ A:LYS684 4.1 29.5 1.0 OG1 A:THR353 4.2 36.3 1.0 CB A:THR625 4.3 33.8 1.0 ND2 A:ASN706 4.3 31.4 1.0 N A:LYS352 4.3 32.4 1.0 CA A:THR353 4.4 37.1 1.0 C A:THR625 4.4 31.1 1.0 CA A:GLY626 4.5 33.0 1.0 C A:THR181 4.5 30.8 1.0 C A:GLY182 4.5 40.4 1.0 O A:THR353 4.6 34.5 1.0 CB A:ASP351 4.7 41.9 1.0 N A:GLY182 4.7 28.8 1.0 O A:HOH2075 4.7 36.3 1.0 C A:LYS352 4.8 36.2 1.0 N A:ASP627 4.8 29.3 1.0 O A:ILE624 4.8 36.5 1.0 O A:GLY182 4.8 38.3 1.0 CA A:LYS352 5.0 33.0 1.0 C A:THR353 5.0 36.5 1.0 OD1 A:ASN706 5.0 40.1 1.0

Magnesium binding site 3 out of 4 in the Serca Bound to Phosphate Analogue


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Serca Bound to Phosphate Analogue within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1002 b:37.2 occ:1.00 F1 B:MGF1950 2.0 35.8 1.0 OD2 B:ASP351 2.0 35.6 1.0 O B:HOH2064 2.1 39.9 1.0 O B:THR353 2.1 39.9 1.0 O B:HOH2092 2.1 41.3 1.0 OD1 B:ASP703 2.2 42.5 1.0 CG B:ASP351 3.0 34.6 1.0 CG B:ASP703 3.2 45.4 1.0 OD1 B:ASP351 3.3 26.5 1.0 C B:THR353 3.3 37.2 1.0 OD2 B:ASP703 3.5 51.8 1.0 MG B:MGF1950 3.7 42.0 1.0 OD2 B:ASP707 4.0 42.5 1.0 CA B:THR353 4.1 41.3 1.0 CB B:THR353 4.1 39.9 1.0 O B:GLY182 4.1 40.2 1.0 OG1 B:THR355 4.3 38.7 1.0 CA B:GLY182 4.3 28.4 1.0 N B:THR353 4.3 40.2 1.0 CB B:ASP351 4.3 32.0 1.0 N B:GLY704 4.3 39.2 1.0 N B:GLY354 4.4 33.0 1.0 F3 B:MGF1950 4.4 35.1 1.0 CB B:ASP703 4.5 43.3 1.0 CA B:GLY354 4.6 35.7 1.0 OD1 B:ASN706 4.6 42.9 1.0 F2 B:MGF1950 4.6 34.6 1.0 C B:GLY182 4.6 41.0 1.0 N B:ASP703 4.7 44.7 1.0 CA B:GLY704 4.7 41.5 1.0 CG2 B:THR353 4.7 38.7 1.0 N B:THR355 4.8 37.8 1.0 O B:HOH1951 4.9 44.1 1.0 C B:ASP703 4.9 45.8 1.0 C B:LYS352 4.9 38.9 1.0 CA B:ASP703 4.9 44.7 1.0 CG B:ASP707 4.9 43.4 1.0

Magnesium binding site 4 out of 4 in the Serca Bound to Phosphate Analogue


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Serca Bound to Phosphate Analogue within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1950 b:42.0 occ:1.00 MG B:MGF1950 0.0 42.0 1.0 F2 B:MGF1950 1.8 34.6 1.0 F1 B:MGF1950 1.8 35.8 1.0 O B:HOH1951 1.8 44.1 1.0 F3 B:MGF1950 1.8 35.1 1.0 OD1 B:ASP351 2.3 26.5 1.0 OG1 B:THR625 3.4 37.5 1.0 CG B:ASP351 3.4 34.6 1.0 N B:GLY626 3.6 28.3 1.0 O B:THR181 3.6 41.9 1.0 MG B:MG1002 3.7 37.2 1.0 OD2 B:ASP351 3.8 35.6 1.0 N B:THR353 3.8 40.2 1.0 CB B:THR353 4.0 39.9 1.0 OE2 B:GLU183 4.0 44.3 1.0 CA B:THR625 4.0 29.5 1.0 CA B:GLY182 4.1 28.4 1.0 O B:HOH2092 4.1 41.3 1.0 CB B:THR625 4.1 34.8 1.0 OG1 B:THR353 4.1 38.6 1.0 NZ B:LYS684 4.2 34.5 1.0 ND2 B:ASN706 4.2 34.9 1.0 N B:LYS352 4.3 36.2 1.0 C B:THR625 4.3 31.7 1.0 CA B:THR353 4.4 41.3 1.0 CA B:GLY626 4.5 30.6 1.0 O B:THR353 4.5 39.9 1.0 C B:GLY182 4.5 41.0 1.0 C B:THR181 4.5 36.0 1.0 CB B:ASP351 4.7 32.0 1.0 N B:ASP627 4.7 34.4 1.0 C B:LYS352 4.7 38.9 1.0 N B:GLY182 4.7 36.5 1.0 O B:GLY182 4.8 40.2 1.0 O B:HOH2064 4.9 39.9 1.0 O B:ILE624 4.9 43.8 1.0 CA B:LYS352 4.9 36.6 1.0 CD B:GLU183 4.9 39.4 1.0 C B:THR353 5.0 37.2 1.0 OD1 B:ASN706 5.0 42.9 1.0 CA B:ASP351 5.0 35.0 1.0

D.Mattle, N.D.Drachmann, X.Y.Liu, P.Gourdon, B.P.Pedersen, P.Morth, J.Wang, P.Nissen. Serca Bound to Phosphate Analogue To Be Published.