Magnesium in PDB 1fez: The Crystal Structure of Bacillus Cereus Phosphonoacetaldehyde Hydrolase Complexed with Tungstate, A Product Analog

The structure of The Crystal Structure of Bacillus Cereus Phosphonoacetaldehyde Hydrolase Complexed with Tungstate, A Product Analog, PDB code: 1fez was solved by M.C.Morais, W.Zhang, A.S.Baker, G.Zhang, 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)	100.00 / 3.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	210.478, 45.778, 130.273, 90.00, 104.97, 90.00
R / Rfree (%)	24.8 / 28.4

The structure of The Crystal Structure of Bacillus Cereus Phosphonoacetaldehyde Hydrolase Complexed with Tungstate, A Product Analog also contains other interesting chemical elements:

Tungsten

(W)

2 atoms

The binding sites of Magnesium atom in the The Crystal Structure of Bacillus Cereus Phosphonoacetaldehyde Hydrolase Complexed with Tungstate, A Product Analog (pdb code 1fez). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the The Crystal Structure of Bacillus Cereus Phosphonoacetaldehyde Hydrolase Complexed with Tungstate, A Product Analog, PDB code: 1fez:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the The Crystal Structure of Bacillus Cereus Phosphonoacetaldehyde Hydrolase Complexed with Tungstate, A Product Analog


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of The Crystal Structure of Bacillus Cereus Phosphonoacetaldehyde Hydrolase Complexed with Tungstate, A Product Analog within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg801 b:15.0 occ:1.00 OD1 A:ASP186 2.5 37.7 1.0 O A:ALA14 2.5 5.6 1.0 OD2 A:ASP186 2.7 37.7 1.0 OD1 A:ASP12 2.9 9.0 1.0 CG A:ASP186 3.0 37.7 1.0 C A:ALA14 3.7 5.6 1.0 CG A:ASP12 4.1 9.0 1.0 OG A:SER209 4.3 15.8 1.0 CG2 A:THR187 4.3 39.4 1.0 O A:HOH401 4.4 30.5 1.0 OG1 A:THR187 4.4 39.4 1.0 CB A:ALA14 4.5 32.8 1.0 CB A:ASP186 4.5 37.7 1.0 CA A:ALA14 4.5 5.6 1.0 N A:GLY15 4.6 5.0 1.0 OD2 A:ASP190 4.6 5.0 1.0 CA A:GLY15 4.6 5.0 1.0 SG A:CYS22 4.6 35.2 1.0 OD2 A:ASP12 4.7 9.0 1.0 N A:ALA14 4.9 5.6 1.0 O A:HOH404 4.9 40.0 1.0 CB A:SER209 4.9 15.8 1.0 NH1 A:ARG160 5.0 5.0 1.0

Magnesium binding site 2 out of 4 in the The Crystal Structure of Bacillus Cereus Phosphonoacetaldehyde Hydrolase Complexed with Tungstate, A Product Analog


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of The Crystal Structure of Bacillus Cereus Phosphonoacetaldehyde Hydrolase Complexed with Tungstate, A Product Analog within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg802 b:15.0 occ:1.00 O B:ALA14 2.3 5.4 1.0 OD1 B:ASP186 2.7 41.8 1.0 OD2 B:ASP186 2.8 41.8 1.0 O B:HOH405 2.8 8.0 1.0 O3 B:WO4800 2.9 15.0 1.0 OG B:SER209 3.0 5.4 1.0 CG B:ASP186 3.1 41.8 1.0 C B:ALA14 3.3 5.4 1.0 OD2 B:ASP12 3.4 43.0 1.0 CA B:GLY15 3.5 6.3 1.0 CG2 B:THR187 3.6 5.4 1.0 OD1 B:ASP12 3.7 43.0 1.0 N B:GLY15 3.9 6.3 1.0 SG B:CYS22 3.9 55.7 1.0 CG B:ASP12 3.9 43.0 1.0 CB B:CYS22 4.1 55.7 1.0 CB B:SER209 4.4 5.4 1.0 W B:WO4800 4.4 15.0 1.0 C B:GLY15 4.4 6.3 1.0 CG B:MET49 4.5 29.5 1.0 CA B:ALA14 4.6 5.4 1.0 CB B:ASP186 4.6 41.8 1.0 N B:THR16 4.8 5.4 1.0 CB B:ALA14 4.9 22.8 1.0 O1 B:WO4800 4.9 15.0 1.0 N B:ALA14 5.0 5.4 1.0

Magnesium binding site 3 out of 4 in the The Crystal Structure of Bacillus Cereus Phosphonoacetaldehyde Hydrolase Complexed with Tungstate, A Product Analog


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of The Crystal Structure of Bacillus Cereus Phosphonoacetaldehyde Hydrolase Complexed with Tungstate, A Product Analog within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg804 b:15.0 occ:1.00 OD1 C:ASP186 2.4 5.8 1.0 O C:ALA14 2.6 5.0 1.0 OD2 C:ASP186 2.7 5.8 1.0 OD1 C:ASP12 2.9 5.1 1.0 CG C:ASP186 2.9 5.8 1.0 C C:ALA14 3.7 5.0 1.0 CG C:ASP12 4.1 5.1 1.0 CG2 C:THR187 4.3 5.0 1.0 OG C:SER209 4.3 20.9 1.0 OG1 C:THR187 4.4 5.0 1.0 CB C:ASP186 4.4 5.8 1.0 O C:HOH409 4.4 30.5 1.0 OD2 C:ASP190 4.5 5.0 1.0 CB C:ALA14 4.5 7.8 1.0 CA C:GLY15 4.6 9.8 1.0 N C:GLY15 4.6 9.8 1.0 CA C:ALA14 4.6 5.0 1.0 OD2 C:ASP12 4.6 5.1 1.0 SG C:CYS22 4.7 5.4 1.0 CB C:SER209 4.9 20.9 1.0 O C:HOH412 4.9 40.0 1.0 N C:ALA14 4.9 5.0 1.0 NH1 C:ARG160 4.9 11.6 1.0 CB C:THR187 5.0 5.0 1.0

Magnesium binding site 4 out of 4 in the The Crystal Structure of Bacillus Cereus Phosphonoacetaldehyde Hydrolase Complexed with Tungstate, A Product Analog


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of The Crystal Structure of Bacillus Cereus Phosphonoacetaldehyde Hydrolase Complexed with Tungstate, A Product Analog within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg805 b:15.0 occ:1.00 O D:ALA14 2.5 12.9 1.0 OD1 D:ASP186 2.7 5.4 1.0 O D:HOH413 2.8 8.0 1.0 OD2 D:ASP186 2.8 5.4 1.0 OG D:SER209 2.9 10.0 1.0 O2 D:WO4803 2.9 15.0 1.0 CG D:ASP186 3.1 5.4 1.0 OD2 D:ASP12 3.4 27.6 1.0 CG2 D:THR187 3.5 5.9 1.0 C D:ALA14 3.5 12.9 1.0 CA D:GLY15 3.7 15.2 1.0 OD1 D:ASP12 3.8 27.6 1.0 SG D:CYS22 3.9 5.4 1.0 CG D:ASP12 4.0 27.6 1.0 N D:GLY15 4.0 15.2 1.0 CB D:CYS22 4.1 5.4 1.0 CB D:SER209 4.2 10.0 1.0 CG D:MET49 4.4 9.2 1.0 W D:WO4803 4.4 15.0 1.0 C D:GLY15 4.6 15.2 1.0 CB D:ASP186 4.6 5.4 1.0 CA D:ALA14 4.7 12.9 1.0 O4 D:WO4803 4.9 15.0 1.0 CB D:THR187 4.9 5.9 1.0 C D:ASP186 4.9 7.1 1.0 N D:THR16 5.0 29.4 1.0 N D:SER209 5.0 5.9 1.0

M.C.Morais, W.Zhang, A.S.Baker, G.Zhang, D.Dunaway-Mariano, K.N.Allen. The Crystal Structure of Bacillus Cereus Phosphonoacetaldehyde Hydrolase: Insight Into Catalysis of Phosphorus Bond Cleavage and Catalytic Diversification Within the Had Enzyme Superfamily. Biochemistry V. 39 10385 2000.
ISSN: ISSN 0006-2960
PubMed: 10956028
DOI: 10.1021/BI001171J