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

Protein crystallography data

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

Other elements in 1fez:

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

Magnesium (Mg) 4 atoms

Tungsten Binding Sites:

The binding sites of Tungsten 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 Tungsten atom.
In total 2 binding sites of Tungsten where determined in the The Crystal Structure of Bacillus Cereus Phosphonoacetaldehyde Hydrolase Complexed with Tungstate, A Product Analog, PDB code: 1fez:
Jump to Tungsten binding site number: 1; 2;

Tungsten binding site 1 out of 2 in 1fez

Go back to Tungsten Binding Sites List in 1fez
Tungsten binding site 1 out of 2 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 Tungsten with other atoms in the W 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
B:W800

b:15.0
occ:1.00
W B:WO4800 0.0 15.0 1.0
O4 B:WO4800 1.5 15.0 1.0
O2 B:WO4800 1.5 15.0 1.0
O3 B:WO4800 1.5 15.0 1.0
O1 B:WO4800 1.5 15.0 1.0
O B:HOH407 3.4 1.0 1.0
N B:GLY127 3.5 12.6 1.0
O B:HOH405 3.7 8.0 1.0
NH1 B:ARG160 3.7 5.4 1.0
OD2 B:ASP12 3.8 43.0 1.0
N B:ALA14 3.9 5.4 1.0
OG1 B:THR126 4.0 19.9 1.0
OD1 B:ASP12 4.1 43.0 1.0
O B:ALA14 4.1 5.4 1.0
CB B:ALA14 4.1 22.8 1.0
CA B:GLY127 4.2 12.6 1.0
CG B:ASP12 4.2 43.0 1.0
NH2 B:ARG160 4.3 5.4 1.0
N B:TRP13 4.3 15.5 1.0
MG B:MG802 4.4 15.0 1.0
CA B:ALA14 4.4 5.4 1.0
CZ B:ARG160 4.5 5.4 1.0
C B:THR126 4.5 5.4 1.0
CA B:THR126 4.5 5.4 1.0
C B:ALA14 4.6 5.4 1.0
C B:TRP13 4.7 15.5 1.0
CB B:TRP13 4.7 7.9 1.0
CB B:THR126 4.7 19.9 1.0
CE1 B:TYR128 4.8 19.2 1.0
CA B:TRP13 4.8 15.5 1.0
CD1 B:TYR128 4.8 19.2 1.0
N B:TYR128 4.9 6.7 1.0

Tungsten binding site 2 out of 2 in 1fez

Go back to Tungsten Binding Sites List in 1fez
Tungsten binding site 2 out of 2 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 Tungsten with other atoms in the W 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
D:W803

b:15.0
occ:1.00
W D:WO4803 0.0 15.0 1.0
O3 D:WO4803 1.5 15.0 1.0
O1 D:WO4803 1.5 15.0 1.0
O2 D:WO4803 1.5 15.0 1.0
O4 D:WO4803 1.5 15.0 1.0
O D:HOH415 3.3 1.0 1.0
O D:HOH413 3.5 8.0 1.0
N D:GLY127 3.5 22.9 1.0
NH1 D:ARG160 3.6 5.8 1.0
OD2 D:ASP12 3.7 27.6 1.0
N D:ALA14 4.0 12.9 1.0
OD1 D:ASP12 4.1 27.6 1.0
O D:ALA14 4.1 12.9 1.0
OG1 D:THR126 4.1 5.4 1.0
CA D:GLY127 4.2 22.9 1.0
NH2 D:ARG160 4.2 5.8 1.0
CG D:ASP12 4.2 27.6 1.0
CB D:ALA14 4.2 5.4 1.0
CZ D:ARG160 4.3 5.8 1.0
MG D:MG805 4.4 15.0 1.0
N D:TRP13 4.4 5.4 1.0
C D:THR126 4.5 48.0 1.0
CA D:ALA14 4.5 12.9 1.0
CA D:THR126 4.5 48.0 1.0
C D:ALA14 4.7 12.9 1.0
C D:TRP13 4.8 5.4 1.0
CB D:THR126 4.8 5.4 1.0
CB D:TRP13 4.9 36.1 1.0
CE1 D:TYR128 4.9 6.7 1.0
CA D:TRP13 4.9 5.4 1.0
N D:TYR128 5.0 76.5 1.0
CD1 D:TYR128 5.0 6.7 1.0
CA D:GLY50 5.0 5.4 1.0

Reference:

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
Page generated: Wed Dec 16 02:33:03 2020

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