Calcium in PDB 5mst: Structure of the A Domain of Carboxylic Acid Reductase (Car) From Segniliparus Rugosus in Complex with Amp and A Co-Purified Carboxylic Acid

The structure of Structure of the A Domain of Carboxylic Acid Reductase (Car) From Segniliparus Rugosus in Complex with Amp and A Co-Purified Carboxylic Acid, PDB code: 5mst was solved by D.Gahloth, D.Leys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	113.64 / 1.72
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	69.300, 91.000, 113.780, 90.00, 92.84, 90.00
R / Rfree (%)	17.7 / 20.4

The binding sites of Calcium atom in the Structure of the A Domain of Carboxylic Acid Reductase (Car) From Segniliparus Rugosus in Complex with Amp and A Co-Purified Carboxylic Acid (pdb code 5mst). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Structure of the A Domain of Carboxylic Acid Reductase (Car) From Segniliparus Rugosus in Complex with Amp and A Co-Purified Carboxylic Acid, PDB code: 5mst:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Structure of the A Domain of Carboxylic Acid Reductase (Car) From Segniliparus Rugosus in Complex with Amp and A Co-Purified Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of the A Domain of Carboxylic Acid Reductase (Car) From Segniliparus Rugosus in Complex with Amp and A Co-Purified Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1201 b:25.1 occ:1.00 O A:TYR203 2.3 18.3 1.0 O A:HOH1887 2.3 26.1 1.0 O A:HOH1741 2.4 26.4 1.0 OD2 A:ASP234 2.4 29.9 1.0 O A:HOH1585 2.4 25.9 1.0 O A:HOH1908 2.5 31.4 1.0 OD1 A:ASP234 2.6 24.9 1.0 CG A:ASP234 2.8 26.4 1.0 C A:TYR203 3.5 19.3 1.0 O A:HOH1518 4.1 21.3 1.0 CA A:ARG204 4.3 18.2 1.0 N A:ARG204 4.3 16.9 1.0 O A:HOH1570 4.3 26.2 1.0 CB A:ASP234 4.4 21.0 1.0 N A:TYR203 4.5 17.1 1.0 O A:HOH1955 4.5 35.7 1.0 CA A:TYR203 4.5 18.6 1.0 O A:HOH2001 4.5 36.0 1.0 O A:HOH2011 4.5 29.2 1.0 N A:GLN205 4.6 21.7 1.0 O A:HOH1893 4.6 46.8 1.0 O A:HOH2069 4.7 41.0 1.0 OD2 A:ASP136 4.8 20.7 1.0 O A:HOH1977 4.9 37.0 1.0 CB A:TYR203 4.9 16.7 1.0

Calcium binding site 2 out of 4 in the Structure of the A Domain of Carboxylic Acid Reductase (Car) From Segniliparus Rugosus in Complex with Amp and A Co-Purified Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structure of the A Domain of Carboxylic Acid Reductase (Car) From Segniliparus Rugosus in Complex with Amp and A Co-Purified Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1202 b:30.8 occ:1.00 O A:HOH1568 1.9 33.8 1.0 O A:PHE497 2.3 19.8 1.0 O A:HOH1880 2.3 28.7 1.0 O A:HOH1925 2.4 31.5 1.0 O A:ALA494 2.4 22.4 1.0 O A:HOH1802 2.8 28.9 1.0 C A:PHE497 3.5 20.8 1.0 C A:ALA494 3.5 20.5 1.0 CA A:ALA494 4.2 23.0 1.0 CA A:ASP498 4.3 22.3 1.0 N A:ASP498 4.4 20.0 1.0 CA A:PHE497 4.4 17.4 1.0 CB A:ALA494 4.4 24.8 1.0 N A:PHE497 4.4 15.0 1.0 O A:HOH2098 4.5 39.1 1.0 C A:ASP498 4.5 26.5 1.0 N A:GLU495 4.5 19.8 1.0 CB A:PHE497 4.6 17.3 1.0 O A:ASP498 4.6 22.7 1.0 CA A:GLU495 4.7 24.3 1.0 C A:GLU495 4.9 24.5 1.0

Calcium binding site 3 out of 4 in the Structure of the A Domain of Carboxylic Acid Reductase (Car) From Segniliparus Rugosus in Complex with Amp and A Co-Purified Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Structure of the A Domain of Carboxylic Acid Reductase (Car) From Segniliparus Rugosus in Complex with Amp and A Co-Purified Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1201 b:28.6 occ:1.00 O B:HOH1529 2.1 30.7 1.0 O B:PHE497 2.3 21.3 1.0 O B:ALA494 2.3 21.8 1.0 O B:HOH1931 2.4 31.8 1.0 O B:HOH1848 2.4 30.9 1.0 C B:ALA494 3.5 23.1 1.0 C B:PHE497 3.5 22.0 1.0 CA B:ALA494 4.2 19.4 1.0 CA B:ASP498 4.3 23.4 1.0 O B:HOH2048 4.3 43.3 1.0 N B:ASP498 4.4 20.6 1.0 CA B:PHE497 4.4 17.4 1.0 N B:PHE497 4.4 17.0 1.0 C B:ASP498 4.5 26.6 1.0 CB B:ALA494 4.5 21.7 1.0 N B:GLU495 4.5 20.3 1.0 O B:ASP498 4.6 22.2 1.0 CA B:GLU495 4.6 24.5 1.0 CB B:PHE497 4.6 18.7 1.0 C B:GLU495 4.8 22.6 1.0 O B:HOH2035 5.0 33.7 1.0

Calcium binding site 4 out of 4 in the Structure of the A Domain of Carboxylic Acid Reductase (Car) From Segniliparus Rugosus in Complex with Amp and A Co-Purified Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Structure of the A Domain of Carboxylic Acid Reductase (Car) From Segniliparus Rugosus in Complex with Amp and A Co-Purified Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1202 b:23.6 occ:1.00 O B:TYR203 2.3 19.1 1.0 O B:HOH1879 2.3 24.6 1.0 O B:HOH1541 2.3 27.2 1.0 O B:HOH1570 2.4 25.1 1.0 OD2 B:ASP234 2.5 29.1 1.0 O B:HOH1937 2.5 32.1 1.0 OD1 B:ASP234 2.7 25.5 1.0 CG B:ASP234 2.9 27.2 1.0 C B:TYR203 3.5 20.8 1.0 O B:HOH1385 4.0 20.9 1.0 CA B:ARG204 4.3 21.1 1.0 N B:ARG204 4.4 19.9 1.0 O B:HOH1562 4.4 28.0 1.0 CB B:ASP234 4.5 23.1 1.0 O B:HOH2123 4.5 37.4 1.0 CA B:TYR203 4.5 19.6 1.0 O B:HOH1996 4.5 32.0 1.0 N B:TYR203 4.6 20.3 1.0 N B:GLN205 4.6 23.5 1.0 O B:HOH1872 4.7 37.6 1.0 OD2 B:ASP136 4.8 22.1 1.0 CB B:TYR203 4.9 18.9 1.0

D.Gahloth, M.S.Dunstan, D.Quaglia, E.Klumbys, M.P.Lockhart-Cairns, A.M.Hill, S.R.Derrington, N.S.Scrutton, N.J.Turner, D.Leys. Structures of Carboxylic Acid Reductase Reveal Domain Dynamics Underlying Catalysis. Nat. Chem. Biol. V. 13 975 2017.
ISSN: ESSN 1552-4469
PubMed: 28719588
DOI: 10.1038/NCHEMBIO.2434