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Magnesium in PDB 3b12: Crystal Structure of the Fluoroacetate Dehalogenase D104 Mutant From Burkholderia Sp. FA1 in Complex with Fluoroacetate

Enzymatic activity of Crystal Structure of the Fluoroacetate Dehalogenase D104 Mutant From Burkholderia Sp. FA1 in Complex with Fluoroacetate

All present enzymatic activity of Crystal Structure of the Fluoroacetate Dehalogenase D104 Mutant From Burkholderia Sp. FA1 in Complex with Fluoroacetate:
3.8.1.3;

Protein crystallography data

The structure of Crystal Structure of the Fluoroacetate Dehalogenase D104 Mutant From Burkholderia Sp. FA1 in Complex with Fluoroacetate, PDB code: 3b12 was solved by R.Omi, K.Hirotsu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.72 / 1.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 53.497, 85.065, 136.354, 90.00, 90.00, 90.00
R / Rfree (%) 17.6 / 18.5

Other elements in 3b12:

The structure of Crystal Structure of the Fluoroacetate Dehalogenase D104 Mutant From Burkholderia Sp. FA1 in Complex with Fluoroacetate also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of the Fluoroacetate Dehalogenase D104 Mutant From Burkholderia Sp. FA1 in Complex with Fluoroacetate (pdb code 3b12). 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 the Fluoroacetate Dehalogenase D104 Mutant From Burkholderia Sp. FA1 in Complex with Fluoroacetate, PDB code: 3b12:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 3b12

Go back to Magnesium Binding Sites List in 3b12
Magnesium binding site 1 out of 2 in the Crystal Structure of the Fluoroacetate Dehalogenase D104 Mutant From Burkholderia Sp. FA1 in Complex with Fluoroacetate


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 Fluoroacetate Dehalogenase D104 Mutant From Burkholderia Sp. FA1 in Complex with Fluoroacetate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg503

b:8.6
occ:1.00
OD2 A:ASP219 2.6 8.1 1.0
OD1 A:ASP211 2.7 5.4 1.0
O A:TYR77 2.7 6.2 1.0
O A:ASP211 3.1 4.1 1.0
CZ A:PHE79 3.4 6.4 1.0
CE1 A:PHE79 3.4 6.6 1.0
CE2 A:PHE79 3.5 5.9 1.0
CD1 A:PHE79 3.6 5.5 1.0
N A:PHE79 3.6 5.9 1.0
CG A:ASP219 3.7 7.5 1.0
CD2 A:PHE79 3.7 5.7 1.0
CG A:PHE79 3.7 5.5 1.0
C A:SER78 3.8 6.2 1.0
CB A:ALA214 3.8 4.8 1.0
CG A:ASP211 3.8 4.2 1.0
C A:TYR77 3.9 6.0 1.0
C A:ASP211 3.9 3.9 1.0
CA A:SER78 3.9 6.8 1.0
CA A:ASP211 4.0 4.0 1.0
OD1 A:ASP219 4.1 11.2 1.0
N A:GLY215 4.1 4.8 1.0
NH2 A:ARG105 4.3 4.8 1.0
CA A:PHE79 4.4 5.6 1.0
N A:SER78 4.4 6.3 1.0
CE A:MET82 4.5 8.2 1.0
CB A:ASP211 4.5 4.5 1.0
O A:SER78 4.5 6.4 1.0
CA A:GLY215 4.5 5.7 1.0
C A:ALA214 4.5 4.5 1.0
SD A:MET82 4.6 9.1 1.0
CB A:PHE79 4.6 5.9 1.0
CA A:ALA214 4.7 4.5 1.0
OD2 A:ASP211 4.8 4.7 1.0
CB A:ASP219 4.9 6.4 1.0

Magnesium binding site 2 out of 2 in 3b12

Go back to Magnesium Binding Sites List in 3b12
Magnesium binding site 2 out of 2 in the Crystal Structure of the Fluoroacetate Dehalogenase D104 Mutant From Burkholderia Sp. FA1 in Complex with Fluoroacetate


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 Fluoroacetate Dehalogenase D104 Mutant From Burkholderia Sp. FA1 in Complex with Fluoroacetate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg503

b:8.3
occ:1.00
OD2 B:ASP219 2.6 7.5 1.0
O B:TYR77 2.7 6.1 1.0
OD1 B:ASP211 2.7 4.9 1.0
O B:ASP211 3.1 4.3 1.0
CE1 B:PHE79 3.4 6.3 1.0
CZ B:PHE79 3.4 6.4 1.0
CD1 B:PHE79 3.6 5.3 1.0
N B:PHE79 3.6 5.6 1.0
CE2 B:PHE79 3.6 5.9 1.0
CG B:ASP219 3.6 7.4 1.0
CD2 B:PHE79 3.7 5.0 1.0
CG B:PHE79 3.7 4.9 1.0
C B:SER78 3.8 5.7 1.0
CB B:ALA214 3.8 5.0 1.0
C B:TYR77 3.8 6.0 1.0
CG B:ASP211 3.8 4.4 1.0
C B:ASP211 3.9 3.9 1.0
CA B:SER78 3.9 6.2 1.0
OD1 B:ASP219 4.0 9.5 1.0
CA B:ASP211 4.0 4.1 1.0
N B:GLY215 4.1 4.5 1.0
NH2 B:ARG105 4.3 5.1 1.0
CA B:PHE79 4.3 5.4 1.0
N B:SER78 4.4 6.0 1.0
CE B:MET82 4.4 7.0 1.0
CB B:ASP211 4.5 4.3 1.0
O B:SER78 4.5 5.7 1.0
SD B:MET82 4.5 7.9 1.0
CA B:GLY215 4.5 5.6 1.0
C B:ALA214 4.5 4.5 1.0
CB B:PHE79 4.6 5.3 1.0
CA B:ALA214 4.8 4.5 1.0
OD2 B:ASP211 4.8 4.3 1.0
CB B:ASP219 4.9 6.7 1.0

Reference:

T.Nakayama, T.Kamachi, K.Jitsumori, R.Omi, K.Hirotsu, N.Esaki, T.Kurihara, K.Yoshizawa. Substrate Specificity of Fluoroacetate Dehalogenase: An Insight From Crystallographic Analysis, Fluorescence Spectroscopy, and Theoretical Computations Chemistry V. 18 8392 2012.
ISSN: ISSN 0947-6539
PubMed: 22674735
DOI: 10.1002/CHEM.201103369
Page generated: Sun Aug 10 17:36:48 2025

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