Iron in PDB 3esf: Crystal Structure of the Enzyme Fe-Superoxide Dismutase TBSODB2 From Trypanosoma Brucei

All present enzymatic activity of Crystal Structure of the Enzyme Fe-Superoxide Dismutase TBSODB2 From Trypanosoma Brucei:
1.15.1.1;

The structure of Crystal Structure of the Enzyme Fe-Superoxide Dismutase TBSODB2 From Trypanosoma Brucei, PDB code: 3esf was solved by J.F.R.Bachega, M.V.A.S.Navarro, R.C.Garratt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.18 / 2.01
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	68.302, 76.504, 76.981, 90.00, 92.70, 90.00
R / Rfree (%)	17.5 / 21.9

The binding sites of Iron atom in the Crystal Structure of the Enzyme Fe-Superoxide Dismutase TBSODB2 From Trypanosoma Brucei (pdb code 3esf). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of the Enzyme Fe-Superoxide Dismutase TBSODB2 From Trypanosoma Brucei, PDB code: 3esf:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of the Enzyme Fe-Superoxide Dismutase TBSODB2 From Trypanosoma Brucei


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of the Enzyme Fe-Superoxide Dismutase TBSODB2 From Trypanosoma Brucei within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe198 b:21.7 occ:1.00 OD2 A:ASP161 2.0 22.6 1.0 NE2 A:HIS165 2.1 20.9 1.0 O A:HOH199 2.1 20.3 1.0 NE2 A:HIS76 2.2 18.7 1.0 NE2 A:HIS28 2.2 15.7 1.0 CD2 A:HIS165 3.0 19.5 1.0 CD2 A:HIS76 3.1 19.1 1.0 CE1 A:HIS76 3.1 20.7 1.0 CG A:ASP161 3.1 21.3 1.0 CE1 A:HIS28 3.1 16.4 1.0 CE1 A:HIS165 3.2 18.3 1.0 CD2 A:HIS28 3.2 16.1 1.0 OD1 A:ASP161 3.6 18.6 1.0 CG A:HIS165 4.2 18.4 1.0 ND1 A:HIS76 4.2 17.8 1.0 ND1 A:HIS165 4.2 18.6 1.0 CG A:HIS76 4.2 19.2 1.0 ND1 A:HIS28 4.2 16.5 1.0 CG A:HIS28 4.3 17.2 1.0 CB A:ASP161 4.4 19.9 1.0 CH2 A:TRP125 4.5 18.1 1.0 CB A:TRP163 4.6 18.5 1.0 CZ2 A:TRP125 4.6 17.9 1.0 CG A:TRP163 4.8 19.6 1.0 CB A:ALA166 4.8 18.7 1.0 CB A:HIS32 4.9 19.7 1.0 NE2 A:GLN72 5.0 20.4 1.0

Iron binding site 2 out of 4 in the Crystal Structure of the Enzyme Fe-Superoxide Dismutase TBSODB2 From Trypanosoma Brucei


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of the Enzyme Fe-Superoxide Dismutase TBSODB2 From Trypanosoma Brucei within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe198 b:23.9 occ:1.00 OD2 B:ASP161 2.0 22.2 1.0 NE2 B:HIS76 2.1 23.0 1.0 NE2 B:HIS165 2.1 19.5 1.0 NE2 B:HIS28 2.3 16.9 1.0 O B:HOH200 2.3 19.0 1.0 CE1 B:HIS76 3.0 20.1 1.0 CD2 B:HIS76 3.0 20.7 1.0 CD2 B:HIS165 3.0 18.9 1.0 CG B:ASP161 3.1 21.1 1.0 CE1 B:HIS165 3.1 17.9 1.0 CD2 B:HIS28 3.2 17.1 1.0 CE1 B:HIS28 3.2 18.3 1.0 OD1 B:ASP161 3.5 20.3 1.0 ND1 B:HIS76 4.1 19.2 1.0 CG B:HIS76 4.1 21.3 1.0 CG B:HIS165 4.2 18.4 1.0 ND1 B:HIS165 4.2 19.5 1.0 ND1 B:HIS28 4.3 16.9 1.0 CG B:HIS28 4.3 17.5 1.0 CB B:ASP161 4.4 20.5 1.0 CB B:TRP163 4.4 18.4 1.0 CH2 B:TRP125 4.5 17.7 1.0 CZ2 B:TRP125 4.6 19.6 1.0 CB B:ALA166 4.6 18.9 1.0 CG B:TRP163 4.7 19.4 1.0 N B:ALA166 5.0 19.6 1.0

Iron binding site 3 out of 4 in the Crystal Structure of the Enzyme Fe-Superoxide Dismutase TBSODB2 From Trypanosoma Brucei


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of the Enzyme Fe-Superoxide Dismutase TBSODB2 From Trypanosoma Brucei within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe198 b:24.2 occ:1.00 OD2 C:ASP161 2.0 21.6 1.0 NE2 C:HIS165 2.1 19.4 1.0 NE2 C:HIS76 2.1 19.6 1.0 NE2 C:HIS28 2.2 17.5 1.0 O C:HOH201 2.3 21.5 1.0 CD2 C:HIS165 3.0 17.9 1.0 CE1 C:HIS76 3.1 19.4 1.0 CD2 C:HIS76 3.1 18.7 1.0 CE1 C:HIS165 3.1 16.0 1.0 CE1 C:HIS28 3.1 16.4 1.0 CG C:ASP161 3.2 21.1 1.0 CD2 C:HIS28 3.2 15.3 1.0 OD1 C:ASP161 3.6 18.3 1.0 CG C:HIS165 4.2 17.9 1.0 ND1 C:HIS76 4.2 17.2 1.0 ND1 C:HIS165 4.2 19.1 1.0 CG C:HIS76 4.2 19.9 1.0 ND1 C:HIS28 4.2 17.4 1.0 CG C:HIS28 4.3 17.3 1.0 CB C:ASP161 4.4 20.1 1.0 CH2 C:TRP125 4.5 18.0 1.0 CB C:TRP163 4.5 19.2 1.0 CZ2 C:TRP125 4.6 18.3 1.0 CG C:TRP163 4.7 19.4 1.0 CB C:ALA166 4.8 18.6 1.0 CB C:HIS32 4.9 19.2 1.0

Iron binding site 4 out of 4 in the Crystal Structure of the Enzyme Fe-Superoxide Dismutase TBSODB2 From Trypanosoma Brucei


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of the Enzyme Fe-Superoxide Dismutase TBSODB2 From Trypanosoma Brucei within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe198 b:23.4 occ:1.00 OD2 D:ASP161 2.0 20.9 1.0 NE2 D:HIS76 2.1 19.1 1.0 NE2 D:HIS165 2.2 21.2 1.0 NE2 D:HIS28 2.2 17.5 1.0 O D:HOH202 2.2 27.6 1.0 CD2 D:HIS76 3.0 18.8 1.0 CD2 D:HIS165 3.0 19.3 1.0 CE1 D:HIS76 3.1 18.4 1.0 CE1 D:HIS28 3.1 16.9 1.0 CG D:ASP161 3.1 20.6 1.0 CD2 D:HIS28 3.2 14.4 1.0 CE1 D:HIS165 3.3 18.9 1.0 OD1 D:ASP161 3.6 19.0 1.0 CG D:HIS76 4.2 18.8 1.0 ND1 D:HIS76 4.2 18.2 1.0 CG D:HIS165 4.2 18.0 1.0 ND1 D:HIS28 4.2 16.4 1.0 CG D:HIS28 4.3 17.1 1.0 ND1 D:HIS165 4.3 18.4 1.0 CH2 D:TRP125 4.3 18.0 1.0 CB D:ASP161 4.4 19.8 1.0 CB D:TRP163 4.6 18.4 1.0 CZ2 D:TRP125 4.6 18.9 1.0 CG D:TRP163 4.8 18.1 1.0 CB D:ALA166 4.8 18.1 1.0 CB D:HIS32 5.0 19.2 1.0

J.F.Bachega, M.V.Navarro, L.Bleicher, R.K.Bortoleto-Bugs, D.Dive, P.Hoffmann, E.Viscogliosi, R.C.Garratt. Systematic Structural Studies of Iron Superoxide Dismutases From Human Parasites and A Statistical Coupling Analysis of Metal Binding Specificity Proteins V. 77 26 2009.
ISSN: ISSN 0887-3585
PubMed: 19384994
DOI: 10.1002/PROT.22412