Calcium in PDB 4y5r: Crystal Structure of A T67A Maug/Pre-Methylamine Dehydrogenase Complex

All present enzymatic activity of Crystal Structure of A T67A Maug/Pre-Methylamine Dehydrogenase Complex:
1.4.9.1;

The structure of Crystal Structure of A T67A Maug/Pre-Methylamine Dehydrogenase Complex, PDB code: 4y5r was solved by C.Li, C.M.Wilmot, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.61 / 2.80
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	55.530, 83.520, 107.780, 109.94, 91.54, 105.78
R / Rfree (%)	19.3 / 25.6

The structure of Crystal Structure of A T67A Maug/Pre-Methylamine Dehydrogenase Complex also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Calcium atom in the Crystal Structure of A T67A Maug/Pre-Methylamine Dehydrogenase Complex (pdb code 4y5r). 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 A T67A Maug/Pre-Methylamine Dehydrogenase Complex, PDB code: 4y5r:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of A T67A 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 A T67A Maug/Pre-Methylamine Dehydrogenase Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca401 b:32.7 occ:1.00 O A:HOH504 2.2 47.1 1.0 OD1 A:ASN66 2.2 49.9 1.0 O A:THR275 2.3 39.8 1.0 O A:HOH501 2.4 42.9 1.0 O A:PRO277 2.5 46.7 1.0 O A:HOH503 2.6 46.6 1.0 CG A:ASN66 3.2 48.4 1.0 C A:THR275 3.5 40.5 1.0 ND2 A:ASN66 3.7 49.7 1.0 C A:PRO277 3.7 45.0 1.0 CA A:GLY276 4.3 40.2 1.0 C A:GLY276 4.3 41.3 1.0 N A:GLY276 4.4 39.6 1.0 O A:ALA67 4.4 51.8 1.0 N A:PRO277 4.4 41.5 1.0 CB A:THR275 4.4 40.6 1.0 CB A:ASN66 4.5 45.5 1.0 CA A:TYR278 4.5 43.2 1.0 CA A:THR275 4.6 41.8 1.0 N A:TYR278 4.6 42.9 1.0 OG1 A:THR275 4.6 36.5 1.0 CA A:PRO277 4.7 42.6 1.0 O2A A:HEC403 4.7 42.2 1.0 O1A A:HEC403 4.7 46.2 1.0 O A:GLY276 4.8 44.0 1.0 CD1 A:TYR278 4.9 41.5 1.0 CD A:PRO277 5.0 40.8 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of A T67A 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 A T67A Maug/Pre-Methylamine Dehydrogenase Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca401 b:40.8 occ:1.00 O B:HOH501 2.3 43.8 1.0 OD1 B:ASN66 2.3 45.6 1.0 O B:HOH502 2.3 30.5 1.0 O B:PRO277 2.6 38.5 1.0 O B:THR275 2.7 43.0 1.0 CG B:ASN66 3.4 42.2 1.0 C B:PRO277 3.8 38.6 1.0 C B:THR275 3.8 40.8 1.0 ND2 B:ASN66 4.0 42.3 1.0 O B:ALA67 4.2 39.4 1.0 C B:GLY276 4.4 41.3 1.0 CA B:TYR278 4.5 38.8 1.0 CB B:THR275 4.5 40.9 1.0 CA B:GLY276 4.5 39.9 1.0 CB B:ASN66 4.5 41.0 1.0 O1A B:HEC403 4.5 32.4 1.0 OG1 B:THR275 4.6 39.5 1.0 N B:TYR278 4.6 39.8 1.0 N B:PRO277 4.6 39.3 1.0 N B:GLY276 4.6 39.4 1.0 O B:GLY276 4.8 48.5 1.0 CA B:PRO277 4.8 38.9 1.0 CA B:THR275 4.8 42.2 1.0 O2A B:HEC403 4.9 35.7 1.0

S.Shin, M.Feng, C.Li, H.R.Williamson, M.Choi, C.M.Wilmot, V.L.Davidson. A T67A Mutation in the Proximal Pocket of the High-Spin Heme of Maug Stabilizes Formation of A Mixed-Valent Fe(II)/Fe(III) State and Enhances Charge Resonance Stabilization of the Bis-Fe(IV) State. Biochim.Biophys.Acta V.1847 709 2015.
ISSN: ISSN 0006-3002
PubMed: 25896561
DOI: 10.1016/J.BBABIO.2015.04.008