Calcium in PDB 4l1q: Crystal Structure of the E113Q-Maug/Pre-Methylamine Dehydrogenase Complex

All present enzymatic activity of Crystal Structure of the E113Q-Maug/Pre-Methylamine Dehydrogenase Complex:
1.4.99.3;

The structure of Crystal Structure of the E113Q-Maug/Pre-Methylamine Dehydrogenase Complex, PDB code: 4l1q was solved by E.Y.Yukl, C.M.Wilmot, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.35 / 1.92
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 (%)	16 / 20.7

The structure of Crystal Structure of the E113Q-Maug/Pre-Methylamine Dehydrogenase Complex also contains other interesting chemical elements:

Iron	(Fe)	4 atoms
Sodium	(Na)	3 atoms

The binding sites of Calcium atom in the Crystal Structure of the E113Q-Maug/Pre-Methylamine Dehydrogenase Complex (pdb code 4l1q). 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 E113Q-Maug/Pre-Methylamine Dehydrogenase Complex, PDB code: 4l1q:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of the E113Q-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 E113Q-Maug/Pre-Methylamine Dehydrogenase Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca401 b:30.7 occ:1.00 OD1 A:ASN66 2.1 25.4 1.0 O A:HOH556 2.2 30.7 1.0 O A:PRO277 2.3 33.0 1.0 O A:THR275 2.3 33.1 1.0 O A:HOH504 2.4 34.5 1.0 O A:HOH529 2.4 33.5 1.0 O A:HOH583 2.5 31.6 1.0 CG A:ASN66 3.2 30.8 1.0 C A:PRO277 3.5 32.1 1.0 C A:THR275 3.5 31.7 1.0 ND2 A:ASN66 3.6 31.6 1.0 C A:GLY276 4.0 34.6 1.0 N A:PRO277 4.2 34.3 1.0 CA A:GLY276 4.3 34.6 1.0 O A:THR67 4.3 25.8 1.0 O A:GLY276 4.3 33.9 1.0 O A:HOH704 4.3 30.7 1.0 CB A:THR275 4.3 30.4 1.0 N A:GLY276 4.4 33.2 1.0 CA A:TYR278 4.4 31.1 1.0 OG1 A:THR275 4.4 29.0 1.0 O A:HOH714 4.4 30.5 1.0 N A:TYR278 4.4 32.1 1.0 CB A:ASN66 4.5 30.6 1.0 CA A:PRO277 4.5 35.2 1.0 CA A:THR275 4.5 30.4 1.0 O1A A:HEC403 4.6 32.0 1.0 CD A:PRO277 4.7 36.3 1.0 CD1 A:TYR278 4.7 30.8 1.0 O2A A:HEC403 4.8 27.5 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of the E113Q-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 E113Q-Maug/Pre-Methylamine Dehydrogenase Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca401 b:20.9 occ:1.00 O B:HOH541 2.2 21.3 1.0 O B:PRO277 2.3 20.2 1.0 OD1 B:ASN66 2.3 19.8 1.0 O B:THR275 2.3 21.1 1.0 O B:HOH545 2.5 23.2 1.0 O B:HOH516 2.6 18.9 1.0 O B:HOH570 2.6 24.4 1.0 CG B:ASN66 3.3 22.9 1.0 C B:PRO277 3.5 22.9 1.0 C B:THR275 3.5 24.5 1.0 ND2 B:ASN66 3.8 23.2 1.0 C B:GLY276 4.0 23.9 1.0 CA B:GLY276 4.1 24.5 1.0 N B:PRO277 4.1 24.0 1.0 O B:THR67 4.2 23.3 1.0 O B:HOH533 4.2 21.9 1.0 N B:GLY276 4.3 22.9 1.0 CB B:THR275 4.3 23.3 1.0 O B:GLY276 4.3 23.8 1.0 N B:TYR278 4.4 21.2 1.0 CA B:TYR278 4.4 20.7 1.0 O B:HOH549 4.4 23.8 1.0 O1A B:HEC403 4.5 21.2 1.0 CA B:PRO277 4.5 22.6 1.0 OG1 B:THR275 4.5 21.9 1.0 CA B:THR275 4.6 24.8 1.0 CB B:ASN66 4.6 24.1 1.0 CD B:PRO277 4.6 24.7 1.0 O B:HOH579 4.7 28.5 1.0 CD1 B:TYR278 4.8 23.1 1.0 O2A B:HEC403 4.8 19.3 1.0

N.Abu Tarboush, E.T.Yukl, S.Shin, M.Feng, C.M.Wilmot, V.L.Davidson. Carboxyl Group of GLU113 Is Required For Stabilization of the Diferrous and Bis-Fe(IV) States of Maug. Biochemistry V. 52 6358 2013.
ISSN: ISSN 0006-2960
PubMed: 23952537
DOI: 10.1021/BI400905S