Magnesium in PDB 1rql: Crystal Structure of Phosponoacetaldehyde Hydrolase Complexed with Magnesium and the Inhibitor Vinyl Sulfonate

The structure of Crystal Structure of Phosponoacetaldehyde Hydrolase Complexed with Magnesium and the Inhibitor Vinyl Sulfonate, PDB code: 1rql was solved by M.C.Morais, G.Zhang, W.Zhang, D.B.Olsen, D.Dunaway-Mariano, K.N.Allen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.64 / 2.40
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	209.970, 45.270, 64.630, 90.00, 104.92, 90.00
R / Rfree (%)	22.7 / 28.2

The binding sites of Magnesium atom in the Crystal Structure of Phosponoacetaldehyde Hydrolase Complexed with Magnesium and the Inhibitor Vinyl Sulfonate (pdb code 1rql). 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 Phosponoacetaldehyde Hydrolase Complexed with Magnesium and the Inhibitor Vinyl Sulfonate, PDB code: 1rql:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Phosponoacetaldehyde Hydrolase Complexed with Magnesium and the Inhibitor Vinyl Sulfonate


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 Phosponoacetaldehyde Hydrolase Complexed with Magnesium and the Inhibitor Vinyl Sulfonate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg501 b:56.0 occ:1.00 OD1 A:ASP186 2.5 34.9 1.0 OD2 A:ASP12 2.5 34.4 1.0 O A:ALA14 2.7 33.6 1.0 CG A:ASP12 3.1 33.9 1.0 OD1 A:ASP12 3.1 32.0 1.0 CG A:ASP186 3.5 36.2 1.0 OD2 A:ASP186 3.7 36.9 1.0 C A:ALA14 3.8 33.1 1.0 OD2 A:ASP190 3.8 37.7 1.0 CG2 A:THR187 3.9 38.5 1.0 CB A:ALA14 4.2 32.0 1.0 O A:HOH502 4.3 26.0 1.0 CA A:ALA14 4.3 32.9 1.0 N A:ALA14 4.4 32.1 1.0 NH1 A:ARG160 4.5 37.9 1.0 O A:HOH503 4.5 49.0 1.0 CB A:ASP12 4.5 32.9 1.0 OG1 A:THR16 4.7 27.8 1.0 CG A:ASP190 4.7 35.7 1.0 OG1 A:THR187 4.7 39.0 1.0 OD1 A:ASP190 4.8 32.4 1.0 CB A:ASP186 4.9 37.5 1.0 N A:GLY15 4.9 32.0 1.0 N A:ASP186 5.0 37.4 1.0 CB A:THR187 5.0 40.0 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Phosponoacetaldehyde Hydrolase Complexed with Magnesium and the Inhibitor Vinyl Sulfonate


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 Phosponoacetaldehyde Hydrolase Complexed with Magnesium and the Inhibitor Vinyl Sulfonate within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg502 b:30.4 occ:1.00 OD1 B:ASP186 2.3 24.4 1.0 O B:ALA14 2.3 26.1 1.0 O8 B:VSO600 2.3 34.0 1.0 O B:HOH616 2.7 21.6 1.0 OD2 B:ASP12 2.7 23.1 1.0 OD2 B:ASP186 2.8 18.3 1.0 CG B:ASP186 2.9 20.9 1.0 C B:ALA14 3.2 22.8 1.0 S2 B:VSO600 3.6 36.6 1.0 CG B:ASP12 3.8 20.8 1.0 CG2 B:THR187 3.9 23.7 1.0 N B:GLY15 4.0 23.6 1.0 CA B:ALA14 4.0 20.9 1.0 CB B:ALA14 4.0 16.2 1.0 O9 B:VSO600 4.1 34.0 1.0 SG B:CYS22 4.1 25.1 1.0 CA B:GLY15 4.2 20.3 1.0 OD1 B:ASP12 4.2 17.6 1.0 OD2 B:ASP190 4.3 24.0 1.0 CB B:ASP186 4.3 20.9 1.0 N B:ALA14 4.4 19.7 1.0 CB B:CYS22 4.5 23.1 1.0 O1 B:VSO600 4.6 33.5 1.0 C3 B:VSO600 4.6 31.3 1.0 OG1 B:THR16 4.6 21.1 1.0 C4 B:VSO600 4.7 29.8 1.0 C B:GLY15 4.7 23.2 1.0 CG B:MET49 4.7 22.3 1.0 CB B:SER209 4.8 29.4 1.0 N B:THR16 4.8 22.8 1.0 C B:TRP13 4.9 20.9 1.0 N B:ASP186 5.0 23.2 1.0

M.C.Morais, G.Zhang, W.Zhang, D.B.Olsen, D.Dunaway-Mariano, K.N.Allen. X-Ray Crystallographic and Site-Directed Mutagenesis Analysis of the Mechanism of Schiff-Base Formation in Phosphonoacetaldehyde Hydrolase Catalysis J.Biol.Chem. V. 279 9353 2004.
ISSN: ISSN 0021-9258
PubMed: 14670958
DOI: 10.1074/JBC.M312345200