Calcium in PDB 4l3g: Crystal Structure of the E113Q-Maug/Pre-Methylamine Dehydrogenase Complex Aged 120 Days

All present enzymatic activity of Crystal Structure of the E113Q-Maug/Pre-Methylamine Dehydrogenase Complex Aged 120 Days:
1.4.99.3;

The structure of Crystal Structure of the E113Q-Maug/Pre-Methylamine Dehydrogenase Complex Aged 120 Days, PDB code: 4l3g 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)	29.62 / 2.05
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 (%)	15.8 / 21

The structure of Crystal Structure of the E113Q-Maug/Pre-Methylamine Dehydrogenase Complex Aged 120 Days 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 E113Q-Maug/Pre-Methylamine Dehydrogenase Complex Aged 120 Days (pdb code 4l3g). 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 Aged 120 Days, PDB code: 4l3g:
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 Aged 120 Days


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 Aged 120 Days within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca401 b:32.3 occ:1.00 O A:HOH501 2.2 26.6 1.0 O A:HOH620 2.3 41.0 1.0 OD1 A:ASN66 2.3 29.6 1.0 O A:PRO277 2.3 33.8 1.0 O A:THR275 2.3 34.9 1.0 O A:HOH526 2.5 28.2 1.0 O A:HOH633 2.7 36.4 1.0 CG A:ASN66 3.4 31.7 1.0 C A:THR275 3.5 34.5 1.0 C A:PRO277 3.6 32.7 1.0 ND2 A:ASN66 3.9 34.1 1.0 C A:GLY276 4.2 30.2 1.0 O A:THR67 4.3 30.9 1.0 N A:PRO277 4.3 30.5 1.0 OG1 A:THR275 4.3 34.6 1.0 O A:HOH625 4.3 35.2 1.0 CB A:THR275 4.4 37.4 1.0 N A:GLY276 4.4 31.0 1.0 O A:GLY276 4.4 30.9 1.0 CA A:GLY276 4.4 31.8 1.0 N A:TYR278 4.4 34.8 1.0 CA A:TYR278 4.4 35.0 1.0 O1A A:HEC403 4.5 34.8 1.0 CA A:THR275 4.6 34.4 1.0 O A:HOH529 4.6 33.3 1.0 CA A:PRO277 4.6 33.0 1.0 CB A:ASN66 4.7 32.7 1.0 O2A A:HEC403 4.8 34.8 1.0 CD1 A:TYR278 4.8 34.0 1.0 O A:HOH538 4.8 31.9 1.0 CD A:PRO277 4.9 30.2 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of the E113Q-Maug/Pre-Methylamine Dehydrogenase Complex Aged 120 Days


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 Aged 120 Days within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca401 b:26.9 occ:1.00 O B:HOH501 2.2 24.2 1.0 O B:PRO277 2.3 24.1 1.0 O B:THR275 2.4 28.5 1.0 O B:HOH553 2.5 41.0 1.0 OD1 B:ASN66 2.5 30.4 1.0 O B:HOH524 2.6 23.8 1.0 O B:HOH512 2.6 25.3 1.0 CG B:ASN66 3.5 28.4 1.0 C B:PRO277 3.6 25.9 1.0 C B:THR275 3.6 30.4 1.0 ND2 B:ASN66 4.0 29.4 1.0 C B:GLY276 4.1 28.1 1.0 O B:HOH567 4.2 26.7 1.0 N B:PRO277 4.2 28.7 1.0 O B:THR67 4.3 30.3 1.0 CA B:GLY276 4.3 28.8 1.0 CB B:THR275 4.4 30.0 1.0 N B:GLY276 4.4 28.8 1.0 N B:TYR278 4.5 24.8 1.0 O B:GLY276 4.5 27.4 1.0 CA B:TYR278 4.5 26.4 1.0 OG1 B:THR275 4.5 31.8 1.0 O B:HOH522 4.5 30.0 1.0 O1A B:HEC403 4.5 26.4 1.0 CA B:PRO277 4.6 28.1 1.0 CA B:THR275 4.6 29.9 1.0 O2A B:HEC403 4.7 25.7 1.0 CB B:ASN66 4.8 28.5 1.0 O B:HOH575 4.8 30.9 1.0 CD1 B:TYR278 4.8 28.1 1.0 CD B:PRO277 4.9 30.8 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