Magnesium in PDB 6wuq: Crystal Structure of AJIA1 in Apo Form

The structure of Crystal Structure of AJIA1 in Apo Form, PDB code: 6wuq was solved by F.C.R.Paiva, K.Chan, P.Leadlay, M.V.B.Dias, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.82 / 2.00
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	128.777, 128.777, 101.449, 90.00, 90.00, 120.00
R / Rfree (%)	18.8 / 22.4

The structure of Crystal Structure of AJIA1 in Apo Form also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Magnesium atom in the Crystal Structure of AJIA1 in Apo Form (pdb code 6wuq). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of AJIA1 in Apo Form, PDB code: 6wuq:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of AJIA1 in Apo Form


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 AJIA1 in Apo Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg502 b:40.2 occ:1.00 O B:LEU81 2.7 54.6 1.0 OG1 A:THR149 2.7 44.2 1.0 O A:PRO120 2.8 60.2 1.0 O A:GLY147 2.8 47.2 1.0 O B:ARG78 2.8 59.5 1.0 O B:GLU79 3.0 50.0 1.0 N A:THR149 3.3 49.3 1.0 C B:GLU79 3.4 48.7 1.0 C A:ALA148 3.7 46.2 1.0 CA B:GLU79 3.7 52.0 1.0 N B:LEU81 3.7 48.6 1.0 C B:LEU81 3.7 54.0 1.0 C A:PRO120 3.8 51.6 1.0 CB A:THR149 3.8 43.4 1.0 CA A:THR149 3.8 44.6 1.0 C B:ARG78 3.9 57.9 1.0 C A:GLY147 4.0 47.4 1.0 O B:HOH602 4.0 65.6 1.0 CA A:ALA148 4.0 45.7 1.0 CA B:LEU81 4.1 47.3 1.0 CA A:PRO120 4.1 49.3 1.0 CB B:LEU81 4.2 48.2 1.0 O A:ASP122 4.2 44.6 1.0 N B:ARG80 4.3 49.4 1.0 N B:GLU79 4.3 54.1 1.0 O A:ALA148 4.4 44.8 1.0 C B:ARG80 4.4 50.6 1.0 N A:ALA148 4.5 45.2 1.0 CB A:PRO120 4.6 57.8 1.0 O A:HOH624 4.7 49.6 1.0 NH2 A:ARG144 4.7 75.7 1.0 CA B:ARG80 4.8 52.1 1.0 N B:ALA82 4.9 50.0 1.0 CG2 A:THR149 5.0 42.6 1.0 N A:SER121 5.0 50.2 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of AJIA1 in Apo Form


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 AJIA1 in Apo Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg503 b:46.5 occ:1.00 OG1 B:THR149 2.6 55.4 1.0 O A:LEU81 2.7 54.8 1.0 O B:PRO120 2.8 56.1 1.0 O B:GLY147 2.8 60.8 1.0 O A:GLU79 2.8 68.1 1.0 O A:ARG78 3.1 54.2 1.0 N B:THR149 3.2 48.3 1.0 C A:GLU79 3.3 64.3 1.0 CA A:GLU79 3.6 65.6 1.0 C B:ALA148 3.6 53.2 1.0 CB B:THR149 3.7 54.5 1.0 C B:PRO120 3.7 63.1 1.0 C A:LEU81 3.7 59.1 1.0 CA B:THR149 3.8 51.4 1.0 N A:LEU81 3.9 63.0 1.0 C B:GLY147 3.9 58.4 1.0 CA B:PRO120 3.9 61.4 1.0 CA B:ALA148 4.1 51.2 1.0 C A:ARG78 4.1 56.5 1.0 CA A:LEU81 4.2 59.0 1.0 N A:ARG80 4.3 63.7 1.0 O B:ASP122 4.3 61.4 1.0 O B:ALA148 4.3 53.6 1.0 N A:GLU79 4.4 58.0 1.0 CB B:PRO120 4.4 58.9 1.0 CB A:LEU81 4.4 50.1 1.0 C A:ARG80 4.5 64.6 1.0 N B:ALA148 4.5 54.0 1.0 O B:HOH603 4.6 52.1 1.0 CB A:GLU79 4.8 64.7 1.0 CA A:ARG80 4.8 62.6 1.0 CG2 B:THR149 4.9 56.0 1.0 N A:ALA82 4.9 52.2 1.0 N B:SER121 5.0 56.4 1.0

F.C.R.Paiva, K.Chan, M.Samborskyy, A.M.Silber, P.Leadlay, M.V.B.Dias. The Crystal Structure of AJIA1 Reveals A Novel Structural Motion Mechanism in the Adenylate-Forming Enzyme Family Acta Crystallogr.,Sect.D V. 76 1201 2020.
ISSN: ESSN 1399-0047
DOI: 10.1107/S2059798320013431