Calcium in PDB 3orv: Crystal Structure of the Y294H-Maug/Pre-Methylamine Dehydrogenase Complex

All present enzymatic activity of Crystal Structure of the Y294H-Maug/Pre-Methylamine Dehydrogenase Complex:
1.4.99.3;

The structure of Crystal Structure of the Y294H-Maug/Pre-Methylamine Dehydrogenase Complex, PDB code: 3orv 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)	44.49 / 1.91
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	55.527, 83.524, 107.782, 109.94, 91.54, 105.78
R / Rfree (%)	13.9 / 18.7

The structure of Crystal Structure of the Y294H-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 Y294H-Maug/Pre-Methylamine Dehydrogenase Complex (pdb code 3orv). 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 Y294H-Maug/Pre-Methylamine Dehydrogenase Complex, PDB code: 3orv:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of the Y294H-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 Y294H-Maug/Pre-Methylamine Dehydrogenase Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca400 b:20.9 occ:1.00 O A:HOH395 2.2 14.8 1.0 OD1 A:ASN66 2.4 23.4 1.0 O A:THR275 2.4 22.2 1.0 O A:PRO277 2.5 19.5 1.0 O A:HOH376 2.5 16.7 1.0 O A:HOH384 2.5 15.1 1.0 O A:HOH377 2.5 14.4 1.0 CG A:ASN66 3.5 21.7 1.0 C A:THR275 3.6 23.9 1.0 C A:PRO277 3.7 21.5 1.0 ND2 A:ASN66 4.0 19.9 1.0 C A:GLY276 4.2 24.3 1.0 CA A:GLY276 4.3 23.9 1.0 N A:PRO277 4.3 22.7 1.0 O A:HOH421 4.4 19.4 1.0 CB A:THR275 4.4 23.4 1.0 CA A:TYR278 4.4 22.7 1.0 O A:THR67 4.4 21.6 1.0 N A:GLY276 4.5 23.5 1.0 OG1 A:THR275 4.5 22.9 1.0 O A:GLY276 4.5 24.4 1.0 O A:HOH398 4.5 12.3 1.0 N A:TYR278 4.5 20.8 1.0 O1A A:HEC600 4.6 21.3 1.0 CD2 A:TYR278 4.6 23.3 1.0 CA A:THR275 4.7 23.4 1.0 CA A:PRO277 4.7 21.5 1.0 CB A:ASN66 4.7 20.2 1.0 O2A A:HEC600 4.8 21.5 1.0 O A:HOH443 4.8 23.2 1.0 CD A:PRO277 4.9 22.3 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of the Y294H-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 Y294H-Maug/Pre-Methylamine Dehydrogenase Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca400 b:19.4 occ:1.00 O B:HOH383 2.3 14.8 1.0 O B:PRO277 2.3 17.7 1.0 O B:THR275 2.4 19.8 1.0 O B:HOH413 2.5 16.9 1.0 O B:HOH431 2.5 14.9 1.0 OD1 B:ASN66 2.5 20.4 1.0 O B:HOH399 2.5 11.8 1.0 CG B:ASN66 3.6 18.8 1.0 C B:PRO277 3.6 18.9 1.0 C B:THR275 3.6 20.4 1.0 ND2 B:ASN66 4.0 18.2 1.0 C B:GLY276 4.1 19.4 1.0 N B:PRO277 4.2 20.4 1.0 O B:HOH440 4.2 20.4 1.0 CA B:GLY276 4.3 21.3 1.0 CB B:THR275 4.3 19.3 1.0 O B:GLY276 4.4 19.8 1.0 CA B:TYR278 4.4 18.2 1.0 OG1 B:THR275 4.4 20.1 1.0 N B:GLY276 4.4 20.6 1.0 N B:TYR278 4.4 16.8 1.0 O B:THR67 4.4 19.7 1.0 CA B:PRO277 4.6 20.0 1.0 CA B:THR275 4.6 20.9 1.0 O B:HOH462 4.6 17.5 1.0 O1A B:HEC600 4.7 17.2 1.0 O B:HOH423 4.7 23.9 1.0 O2A B:HEC600 4.7 17.0 1.0 CD2 B:TYR278 4.8 19.0 1.0 CB B:ASN66 4.8 17.7 1.0 CD B:PRO277 5.0 22.4 1.0

N.Abu Tarboush, L.M.Jensen, M.Feng, H.Tachikawa, C.M.Wilmot, V.L.Davidson. Functional Importance of Tyrosine 294 and the Catalytic Selectivity For the Bis-Fe(IV) State of Maug Revealed By Replacement of This Axial Heme Ligand with Histidine . Biochemistry V. 49 9783 2010.
ISSN: ISSN 0006-2960
PubMed: 20929212
DOI: 10.1021/BI101254P