Calcium in PDB 8a8o: Paps Reductase From Methanothermococcus Thermolithotrophicus Refined to 1.45 A

The structure of Paps Reductase From Methanothermococcus Thermolithotrophicus Refined to 1.45 A, PDB code: 8a8o was solved by M.Jespersen, T.Wagner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.04 / 1.45
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.714, 123.65, 88.842, 90, 104.44, 90
R / Rfree (%)	15.1 / 17.8

The structure of Paps Reductase From Methanothermococcus Thermolithotrophicus Refined to 1.45 A also contains other interesting chemical elements:

Sodium	(Na)	3 atoms
Iron	(Fe)	16 atoms

The binding sites of Calcium atom in the Paps Reductase From Methanothermococcus Thermolithotrophicus Refined to 1.45 A (pdb code 8a8o). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Paps Reductase From Methanothermococcus Thermolithotrophicus Refined to 1.45 A, PDB code: 8a8o:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Paps Reductase From Methanothermococcus Thermolithotrophicus Refined to 1.45 A


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Paps Reductase From Methanothermococcus Thermolithotrophicus Refined to 1.45 A within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca608 b:29.8 occ:1.00 O A:HOH898 2.2 20.5 1.0 OE2 A:GLU435 2.2 19.5 1.0 O A:HOH961 2.2 19.2 1.0 NE2 A:HIS203 2.2 12.1 1.0 O A:HOH949 2.2 13.8 1.0 O A:HOH908 2.3 21.4 1.0 CD2 A:HIS203 3.1 13.1 1.0 CD A:GLU435 3.2 22.7 1.0 CE1 A:HIS203 3.2 12.8 1.0 OE1 A:GLU435 3.5 26.0 1.0 NH1 A:ARG494 4.0 18.3 1.0 O A:HOH867 4.0 13.2 1.0 O A:HOH845 4.1 14.6 1.0 CG A:HIS203 4.3 10.9 1.0 ND1 A:HIS203 4.3 12.0 1.0 O A:HOH825 4.4 26.3 1.0 O A:HOH870 4.4 16.4 1.0 NE2 A:GLN439 4.5 15.0 1.0 OD1 D:ASP40 4.5 19.2 1.0 CG A:GLU435 4.5 18.9 1.0 O A:HOH872 4.5 36.1 1.0 O A:HOH1025 4.6 44.0 1.0 NH2 A:ARG494 4.7 20.8 1.0 CZ A:ARG494 4.8 18.8 1.0 NE A:ARG202 5.0 24.9 1.0

Calcium binding site 2 out of 2 in the Paps Reductase From Methanothermococcus Thermolithotrophicus Refined to 1.45 A


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Paps Reductase From Methanothermococcus Thermolithotrophicus Refined to 1.45 A within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca606 b:29.9 occ:1.00 O B:HOH892 2.1 22.7 1.0 OE2 B:GLU435 2.2 25.1 1.0 O B:HOH896 2.2 15.2 1.0 O B:HOH904 2.2 23.5 1.0 NE2 B:HIS203 2.2 16.3 1.0 O B:HOH863 2.2 26.4 1.0 CD2 B:HIS203 3.1 18.0 1.0 CD B:GLU435 3.2 28.9 1.0 CE1 B:HIS203 3.3 17.9 1.0 OE1 B:GLU435 3.5 30.8 1.0 O B:HOH788 4.0 16.8 1.0 NH1 B:ARG494 4.0 24.2 1.0 O B:HOH837 4.1 18.0 1.0 CG B:HIS203 4.3 15.4 1.0 ND1 B:HIS203 4.3 16.7 1.0 O B:HOH825 4.4 21.4 1.0 NZ B:LYS487 4.5 66.2 1.0 NE2 B:GLN439 4.5 20.6 1.0 O B:HOH872 4.5 26.9 1.0 CG B:GLU435 4.5 23.2 1.0 OD1 C:ASP40 4.5 23.4 1.0 O B:HOH796 4.6 39.9 1.0 NH2 B:ARG494 4.7 24.2 1.0 CZ B:ARG494 4.8 25.7 1.0 NE B:ARG202 4.9 27.9 1.0

M.Jespersen, T.Wagner. How A Methanogen Assimilates Sulfate: Structural and Functional Elucidation of the Complete Sulfate-Reduction Pathway. To Be Published.