Calcium in PDB 3sle: Crystal Structure of the P107C-Maug/Pre-Methylamine Dehydrogenase Complex

All present enzymatic activity of Crystal Structure of the P107C-Maug/Pre-Methylamine Dehydrogenase Complex:
1.4.99.3;

The structure of Crystal Structure of the P107C-Maug/Pre-Methylamine Dehydrogenase Complex, PDB code: 3sle was solved by E.T.Yukl, C.M.Wilmot, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.86 / 2.52
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	55.851, 88.530, 107.698, 116.21, 91.83, 99.35
R / Rfree (%)	17.4 / 24.3

The structure of Crystal Structure of the P107C-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 the P107C-Maug/Pre-Methylamine Dehydrogenase Complex (pdb code 3sle). 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 P107C-Maug/Pre-Methylamine Dehydrogenase Complex, PDB code: 3sle:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of the P107C-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 P107C-Maug/Pre-Methylamine Dehydrogenase Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca401 b:41.5 occ:1.00 O A:THR275 2.3 45.4 1.0 OD1 A:ASN66 2.3 47.3 1.0 O A:HOH534 2.3 8.7 1.0 O A:HOH535 2.4 16.9 1.0 O A:HOH528 2.4 15.8 1.0 O A:PRO277 2.5 43.3 1.0 O A:HOH536 2.8 15.8 1.0 CG A:ASN66 3.5 48.5 1.0 C A:THR275 3.5 45.6 1.0 C A:PRO277 3.7 44.2 1.0 C A:GLY276 4.1 45.6 1.0 ND2 A:ASN66 4.1 51.0 1.0 O A:GLY276 4.2 45.2 1.0 CA A:GLY276 4.2 45.7 1.0 N A:GLY276 4.3 45.7 1.0 O A:THR67 4.3 42.7 1.0 CB A:THR275 4.3 44.2 1.0 N A:PRO277 4.4 45.3 1.0 CA A:TYR278 4.4 43.9 1.0 O2A A:HEC403 4.4 43.9 1.0 O1A A:HEC403 4.5 44.5 1.0 OG1 A:THR275 4.5 45.7 1.0 CA A:THR275 4.6 45.0 1.0 N A:TYR278 4.6 44.2 1.0 CB A:ASN66 4.6 47.3 1.0 O A:HOH544 4.7 14.1 1.0 CA A:PRO277 4.8 45.1 1.0 CD2 A:TYR278 4.8 44.4 1.0 CGA A:HEC403 4.8 43.8 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of the P107C-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 P107C-Maug/Pre-Methylamine Dehydrogenase Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca401 b:38.6 occ:1.00 O B:HOH516 2.2 7.7 1.0 O B:HOH517 2.3 11.2 1.0 O B:THR275 2.3 41.2 1.0 OD1 B:ASN66 2.4 42.1 1.0 O B:PRO277 2.4 37.3 1.0 O B:HOH564 2.5 24.2 1.0 CG B:ASN66 3.5 43.4 1.0 C B:THR275 3.5 41.2 1.0 C B:PRO277 3.6 38.0 1.0 C B:GLY276 4.0 41.0 1.0 O B:GLY276 4.0 41.3 1.0 ND2 B:ASN66 4.1 46.1 1.0 CA B:GLY276 4.2 40.9 1.0 O1A B:HEC404 4.3 34.1 1.0 O B:HOH533 4.3 13.5 1.0 N B:GLY276 4.3 41.3 1.0 OG1 B:THR275 4.4 40.5 1.0 O B:THR67 4.4 39.2 1.0 CB B:THR275 4.4 40.4 1.0 N B:PRO277 4.4 40.1 1.0 CA B:TYR278 4.4 36.8 1.0 N B:TYR278 4.5 37.1 1.0 CA B:THR275 4.6 41.1 1.0 CB B:ASN66 4.6 42.3 1.0 O2A B:HEC404 4.6 37.9 1.0 CA B:PRO277 4.7 39.0 1.0 CD2 B:TYR278 4.7 37.6 1.0 CGA B:HEC404 4.9 34.2 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