Magnesium in PDB 6q71: Crystal Structure of the Alanine Racemase BSU17640 From Bacillus Subtilis in the Presence of Bis-Tris Propane

The structure of Crystal Structure of the Alanine Racemase BSU17640 From Bacillus Subtilis in the Presence of Bis-Tris Propane, PDB code: 6q71 was solved by N.Bernardo-Garcia, F.Gago, J.A.Hermoso, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.32 / 1.92
Space group	P 43 2 2
Cell size a, b, c (Å), α, β, γ (°)	73.241, 73.241, 333.534, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 23.2

The structure of Crystal Structure of the Alanine Racemase BSU17640 From Bacillus Subtilis in the Presence of Bis-Tris Propane also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Magnesium atom in the Crystal Structure of the Alanine Racemase BSU17640 From Bacillus Subtilis in the Presence of Bis-Tris Propane (pdb code 6q71). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 3 binding sites of Magnesium where determined in the Crystal Structure of the Alanine Racemase BSU17640 From Bacillus Subtilis in the Presence of Bis-Tris Propane, PDB code: 6q71:
Jump to Magnesium binding site number: 1; 2; 3;

Magnesium binding site 1 out of 3 in the Crystal Structure of the Alanine Racemase BSU17640 From Bacillus Subtilis in the Presence of Bis-Tris Propane


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of the Alanine Racemase BSU17640 From Bacillus Subtilis in the Presence of Bis-Tris Propane within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg403 b:33.7 occ:1.00 O A:HOH548 2.3 56.5 1.0 O B:HOH575 3.0 57.8 1.0 CD B:ARG372 3.2 0.6 1.0 N A:ARG372 3.3 27.4 1.0 N B:ARG372 3.3 27.5 1.0 NE B:ARG372 3.6 0.4 1.0 CD A:ARG372 3.8 0.4 1.0 CA A:SER371 3.9 28.1 1.0 CG B:ARG372 3.9 64.5 1.0 CA B:SER371 3.9 28.4 1.0 OG A:SER371 4.0 31.1 1.0 CB A:ARG372 4.0 40.2 1.0 CB B:ARG372 4.0 41.6 1.0 C B:SER371 4.1 30.5 1.0 C A:SER371 4.1 27.6 1.0 CA A:ARG372 4.2 37.0 1.0 CA B:ARG372 4.3 35.1 1.0 OG B:SER371 4.3 30.2 1.0 CB A:SER371 4.3 32.9 1.0 CG A:ARG372 4.3 98.8 1.0 CB B:SER371 4.5 30.1 1.0 O A:HOH705 4.7 46.4 1.0 CZ B:ARG372 4.8 0.7 1.0 O B:LEU370 4.8 26.8 1.0 N B:SER371 5.0 21.4 1.0

Magnesium binding site 2 out of 3 in the Crystal Structure of the Alanine Racemase BSU17640 From Bacillus Subtilis in the Presence of Bis-Tris Propane


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of the Alanine Racemase BSU17640 From Bacillus Subtilis in the Presence of Bis-Tris Propane within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg404 b:64.5 occ:1.00 O B:HOH605 1.8 59.1 1.0 O B:HOH756 2.5 51.0 1.0 O B:HOH561 2.6 45.4 1.0 O B:ARG26 4.3 39.5 1.0 O B:HOH579 4.3 60.8 1.0 O B:HOH623 4.4 55.7 1.0 O B:HOH644 4.6 38.5 1.0 ND1 B:HIS27 4.7 35.6 1.0 CA B:HIS27 4.9 28.3 1.0 C B:ARG26 5.0 49.1 1.0

Magnesium binding site 3 out of 3 in the Crystal Structure of the Alanine Racemase BSU17640 From Bacillus Subtilis in the Presence of Bis-Tris Propane


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of the Alanine Racemase BSU17640 From Bacillus Subtilis in the Presence of Bis-Tris Propane within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg405 b:64.4 occ:1.00 O B:HOH745 2.2 66.5 1.0 O A:HOH765 2.2 47.7 1.0 O B:HOH755 2.2 39.0 1.0 O B:HOH526 2.2 72.6 1.0 O B:HOH766 2.2 58.3 1.0 O B:HOH595 2.2 54.0 1.0 O B:HOH582 3.8 30.2 1.0 O A:HOH530 3.9 45.9 1.0 O B:HOH743 3.9 36.9 1.0 O A:HOH549 4.0 34.5 1.0 OG1 B:THR369 4.3 33.2 1.0 OE2 B:GLU365 4.4 30.1 1.0 O B:HOH765 4.4 32.2 1.0 O A:HOH584 4.4 32.7 1.0 CG2 B:THR369 4.5 30.7 1.0 CB B:THR369 4.5 35.8 1.0 CD B:GLU365 4.8 27.5 1.0 O A:HOH542 4.9 36.0 1.0 O A:HOH730 4.9 31.9 1.0

N.Bernardo-Garcia, P.A.Sanchez-Murcia, A.Espaillat, S.Martinez-Caballero, F.Cava, J.A.Hermoso, F.Gago. Cold-Induced Aldimine Bond Cleavage By Tris in Bacillus Subtilis Alanine Racemase. Org.Biomol.Chem. V. 17 4350 2019.
ISSN: ESSN 1477-0539
PubMed: 30977502
DOI: 10.1039/C9OB00223E