Manganese 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
Magnesium	(Mg)	4 atoms
Potassium	(K)	2 atoms

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

Manganese binding site 1 out of 3 in the Serca Bound to Phosphate Analogue


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Serca Bound to Phosphate Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1006 b:0.4 occ:1.00 O2 A:CZA1005 2.0 0.5 1.0 O1 A:CZA1005 2.2 0.8 1.0 OE1 A:GLN56 2.2 0.2 1.0 O A:HOH2024 2.3 95.7 1.0 O A:HOH2266 2.5 85.7 1.0 O A:HOH2025 2.8 69.1 1.0 C6 A:CZA1005 2.9 0.9 1.0 C2 A:CZA1005 3.1 0.7 1.0 CD A:GLN56 3.2 0.1 1.0 C3 A:CZA1005 3.4 0.1 1.0 NE2 A:GLN56 3.9 0.5 1.0 CB A:GLN56 4.1 0.1 1.0 O A:GLN56 4.1 0.3 1.0 CG A:GLN56 4.2 0.4 1.0 CA A:GLN56 4.2 0.3 1.0 C5 A:CZA1005 4.4 0.7 1.0 C1 A:CZA1005 4.4 0.9 1.0 O A:ASN101 4.6 0.1 1.0 CG2 A:VAL62 4.6 0.4 1.0 C A:GLN56 4.6 0.7 1.0 OD1 A:ASP59 4.7 0.1 1.0 C4 A:CZA1005 4.8 0.9 1.0

Manganese binding site 2 out of 3 in the Serca Bound to Phosphate Analogue


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Serca Bound to Phosphate Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn1008 b:0.7 occ:0.75 O2A A:ACP1007 2.2 75.3 0.8 O3A A:ACP1007 2.6 0.9 0.8 PA A:ACP1007 2.8 0.7 0.8 O1B A:ACP1007 2.9 94.8 0.8 PB A:ACP1007 3.2 94.8 0.8 O1A A:ACP1007 3.3 0.8 0.8 C3B A:ACP1007 3.3 38.5 0.8 O A:HOH2094 4.1 65.8 1.0 O5' A:ACP1007 4.2 76.8 0.8 O2G A:ACP1007 4.2 0.7 0.8 NZ A:LYS205 4.2 94.2 1.0 O A:HOH2202 4.3 56.4 1.0 PG A:ACP1007 4.4 0.4 0.8 O A:HOH2083 4.4 48.0 1.0 CE A:LYS205 4.5 81.4 1.0 O A:HOH2093 4.6 76.0 1.0 O2B A:ACP1007 4.6 88.7 0.8 NZ A:LYS492 4.8 75.9 1.0 C5' A:ACP1007 5.0 76.9 0.8

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


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Serca Bound to Phosphate Analogue within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn1006 b:0.5 occ:1.00 O2 B:CZA1005 1.9 94.3 1.0 OE1 B:GLN56 2.1 0.9 1.0 O B:HOH2023 2.2 82.7 1.0 O B:HOH2024 2.2 100.0 1.0 O1 B:CZA1005 2.8 0.2 1.0 C6 B:CZA1005 3.0 95.5 1.0 CD B:GLN56 3.1 0.8 1.0 O B:HOH2198 3.2 86.6 1.0 NE2 B:GLN56 3.5 94.5 1.0 C2 B:CZA1005 3.6 0.6 1.0 C3 B:CZA1005 3.7 96.6 1.0 C5 B:CZA1005 4.3 93.4 1.0 O B:GLN56 4.4 0.1 1.0 CG B:GLN56 4.5 0.7 1.0 O B:ASN101 4.5 95.3 1.0 CA B:GLY105 4.5 0.6 1.0 OD1 B:ASP59 4.7 0.3 1.0 CB B:GLN56 4.7 0.5 1.0 CG2 B:VAL62 4.9 97.2 1.0 C4 B:CZA1005 4.9 94.9 1.0 CA B:GLN56 4.9 0.5 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.