Calcium in PDB 3sjl: Crystal Structure of the P107S-Maug/Pre-Methylamine Dehydrogenase Complex

All present enzymatic activity of Crystal Structure of the P107S-Maug/Pre-Methylamine Dehydrogenase Complex:
1.4.99.3;

The structure of Crystal Structure of the P107S-Maug/Pre-Methylamine Dehydrogenase Complex, PDB code: 3sjl was solved by L.M.R.Jensen, C.M.Wilmot, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.39 / 1.63
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	55.606, 89.001, 104.812, 67.05, 79.51, 79.72
R / Rfree (%)	14.2 / 18

The structure of Crystal Structure of the P107S-Maug/Pre-Methylamine Dehydrogenase Complex also contains other interesting chemical elements:

Iron	(Fe)	4 atoms
Sodium	(Na)	4 atoms

The binding sites of Calcium atom in the Crystal Structure of the P107S-Maug/Pre-Methylamine Dehydrogenase Complex (pdb code 3sjl). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of the P107S-Maug/Pre-Methylamine Dehydrogenase Complex, PDB code: 3sjl:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of the P107S-Maug/Pre-Methylamine Dehydrogenase Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of the P107S-Maug/Pre-Methylamine Dehydrogenase Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca400 b:19.5 occ:1.00 O A:HOH394 2.2 11.8 1.0 O A:PRO277 2.3 20.4 1.0 O A:HOH386 2.4 9.1 1.0 O A:THR275 2.4 18.9 1.0 O A:HOH379 2.4 7.1 1.0 OD1 A:ASN66 2.5 22.6 1.0 O A:HOH378 2.5 14.6 1.0 C A:PRO277 3.5 18.8 1.0 CG A:ASN66 3.6 21.4 1.0 C A:THR275 3.6 16.4 1.0 ND2 A:ASN66 4.1 21.1 1.0 C A:GLY276 4.1 18.2 1.0 N A:PRO277 4.2 19.6 1.0 O A:THR67 4.2 15.2 1.0 CA A:GLY276 4.3 18.6 1.0 CB A:THR275 4.3 17.3 1.0 O A:HOH420 4.3 12.0 1.0 CA A:TYR278 4.4 16.9 1.0 N A:GLY276 4.4 17.4 1.0 N A:TYR278 4.4 17.7 1.0 OG1 A:THR275 4.4 17.6 1.0 CA A:PRO277 4.5 19.7 1.0 O A:HOH456 4.5 19.4 1.0 O1A A:HEC600 4.5 17.7 1.0 O A:HOH396 4.6 11.5 1.0 O A:GLY276 4.6 19.9 1.0 CA A:THR275 4.6 16.9 1.0 O2A A:HEC600 4.7 16.8 1.0 CD2 A:TYR278 4.7 17.8 1.0 CB A:ASN66 4.9 19.1 1.0 CD A:PRO277 4.9 21.5 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of the P107S-Maug/Pre-Methylamine Dehydrogenase Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of the P107S-Maug/Pre-Methylamine Dehydrogenase Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca400 b:16.6 occ:1.00 O B:HOH385 2.3 11.7 1.0 O B:HOH414 2.3 9.3 1.0 O B:THR275 2.4 18.9 1.0 OD1 B:ASN66 2.4 18.2 1.0 O B:HOH403 2.4 8.1 1.0 O B:PRO277 2.4 17.6 1.0 O B:HOH443 2.5 14.9 1.0 CG B:ASN66 3.4 16.7 1.0 C B:THR275 3.6 16.6 1.0 C B:PRO277 3.6 19.1 1.0 ND2 B:ASN66 3.8 19.7 1.0 C B:GLY276 4.1 20.0 1.0 N B:PRO277 4.3 19.8 1.0 O B:THR67 4.3 17.7 1.0 O B:HOH432 4.3 16.1 1.0 CB B:THR275 4.3 18.1 1.0 CA B:GLY276 4.3 18.4 1.0 OG1 B:THR275 4.4 17.4 1.0 CA B:TYR278 4.4 14.6 1.0 N B:GLY276 4.5 19.8 1.0 O B:GLY276 4.5 19.7 1.0 N B:TYR278 4.5 16.5 1.0 O B:HOH419 4.5 22.1 1.0 O1A B:HEC600 4.6 15.2 1.0 CA B:PRO277 4.6 19.0 1.0 CA B:THR275 4.6 18.2 1.0 O B:HOH475 4.7 16.7 1.0 O2A B:HEC600 4.7 18.5 1.0 CB B:ASN66 4.7 14.9 1.0 CD2 B:TYR278 4.7 16.5 1.0 CD B:PRO277 4.9 21.3 1.0

M.Feng, L.M.Jensen, E.T.Yukl, X.Wei, A.Liu, C.M.Wilmot, V.L.Davidson. Proline 107 Is A Major Determinant in Maintaining the Structure of the Distal Pocket and Reactivity of the High-Spin Heme of Maug. Biochemistry V. 51 1598 2012.
ISSN: ISSN 0006-2960
PubMed: 22299652
DOI: 10.1021/BI201882E