Iron in PDB 4wvz: Crystal Structure of Artificial Crosslinked Thiol Dioxygenase G95C Variant From Pseudomonas Aeruginosa

The structure of Crystal Structure of Artificial Crosslinked Thiol Dioxygenase G95C Variant From Pseudomonas Aeruginosa, PDB code: 4wvz was solved by M.Fellner, E.P.Tchesnokov, G.N.L.Jameson, S.M.Wilbanks, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.91 / 2.09
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	66.543, 66.543, 376.852, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 21.9

The binding sites of Iron atom in the Crystal Structure of Artificial Crosslinked Thiol Dioxygenase G95C Variant From Pseudomonas Aeruginosa (pdb code 4wvz). 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 Artificial Crosslinked Thiol Dioxygenase G95C Variant From Pseudomonas Aeruginosa, PDB code: 4wvz:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Artificial Crosslinked Thiol Dioxygenase G95C Variant From Pseudomonas Aeruginosa


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 Artificial Crosslinked Thiol Dioxygenase G95C Variant From Pseudomonas Aeruginosa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:52.0 occ:1.00 NE2 A:HIS89 2.4 33.0 1.0 NE2 A:HIS91 2.4 40.8 1.0 O A:HOH402 2.5 43.0 1.0 NE2 A:HIS142 2.6 32.1 1.0 O A:HOH536 2.7 39.3 1.0 O A:HOH464 3.2 35.4 1.0 CE1 A:HIS91 3.2 33.6 1.0 CE1 A:HIS89 3.3 25.1 1.0 CD2 A:HIS89 3.4 28.3 1.0 CD2 A:HIS91 3.5 34.0 1.0 CD2 A:HIS142 3.5 39.7 1.0 CE1 A:HIS142 3.6 37.2 1.0 OH A:TYR159 4.0 29.4 0.7 ND1 A:HIS91 4.4 31.1 1.0 ND1 A:HIS89 4.5 31.3 1.0 CG2 A:VAL144 4.5 32.2 1.0 CG A:HIS91 4.5 34.2 1.0 CG A:HIS89 4.5 31.2 1.0 CG A:HIS142 4.7 33.2 1.0 ND1 A:HIS142 4.7 38.6 1.0 OH A:TYR159 4.8 29.0 0.3 NH1 A:ARG168 4.8 25.0 1.0 CD1 A:ILE97 5.0 33.5 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Artificial Crosslinked Thiol Dioxygenase G95C Variant From Pseudomonas Aeruginosa


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 Artificial Crosslinked Thiol Dioxygenase G95C Variant From Pseudomonas Aeruginosa within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe301 b:56.6 occ:1.00 O B:HOH495 2.1 43.8 1.0 NE2 B:HIS91 2.5 33.6 1.0 NE2 B:HIS89 2.5 33.6 1.0 NE2 B:HIS142 2.8 27.6 1.0 O B:HOH424 2.8 32.7 1.0 CE1 B:HIS91 3.4 33.6 1.0 CE1 B:HIS89 3.4 30.2 1.0 CD2 B:HIS91 3.5 22.7 1.0 CD2 B:HIS89 3.5 22.0 1.0 CE1 B:HIS142 3.7 31.2 1.0 OH B:TYR159 3.8 34.4 0.7 CD2 B:HIS142 3.8 29.0 1.0 ND1 B:HIS91 4.5 32.5 1.0 OH B:TYR159 4.5 24.0 0.3 ND1 B:HIS89 4.5 29.8 1.0 CD1 B:ILE97 4.5 27.8 1.0 CG B:HIS91 4.6 37.2 1.0 CG B:HIS89 4.6 33.2 1.0 CG2 B:VAL144 4.6 34.0 1.0 CE1 B:HIS157 4.7 27.6 1.0 ND1 B:HIS142 4.8 29.8 1.0 NH1 B:ARG168 4.9 32.5 1.0 CZ B:TYR159 4.9 28.3 0.7 CG B:HIS142 4.9 31.7 1.0 ND1 B:HIS157 5.0 35.3 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Artificial Crosslinked Thiol Dioxygenase G95C Variant From Pseudomonas Aeruginosa


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 Artificial Crosslinked Thiol Dioxygenase G95C Variant From Pseudomonas Aeruginosa within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe301 b:48.6 occ:1.00 NE2 C:HIS89 2.4 34.4 1.0 NE2 C:HIS91 2.4 43.9 1.0 NE2 C:HIS142 2.6 42.7 1.0 O C:HOH423 2.9 31.1 1.0 O C:HOH526 3.0 39.1 1.0 CD2 C:HIS89 3.3 29.7 1.0 CE1 C:HIS91 3.3 34.5 1.0 CE1 C:HIS89 3.4 29.3 1.0 CD2 C:HIS91 3.4 37.2 1.0 CD2 C:HIS142 3.5 50.0 1.0 CE1 C:HIS142 3.6 49.3 1.0 OH C:TYR159 3.8 29.3 0.7 ND1 C:HIS91 4.5 36.6 1.0 ND1 C:HIS89 4.5 33.3 1.0 CG C:HIS89 4.5 28.7 1.0 CG C:HIS91 4.5 44.4 1.0 OH C:TYR159 4.6 31.3 0.3 CG C:HIS142 4.7 41.2 1.0 ND1 C:HIS142 4.7 51.2 1.0 CD1 C:ILE97 4.8 38.5 1.0 CG2 C:VAL144 4.8 34.2 1.0 CE1 C:HIS157 4.9 25.6 1.0 CZ C:TYR159 4.9 29.6 0.7 NH1 C:ARG168 5.0 30.9 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Artificial Crosslinked Thiol Dioxygenase G95C Variant From Pseudomonas Aeruginosa


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 Artificial Crosslinked Thiol Dioxygenase G95C Variant From Pseudomonas Aeruginosa within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe301 b:50.8 occ:1.00 NE2 D:HIS91 2.4 40.7 1.0 NE2 D:HIS89 2.5 32.8 1.0 NE2 D:HIS142 2.5 41.4 1.0 O D:HOH455 2.9 34.4 1.0 CD2 D:HIS89 3.2 36.8 1.0 CD2 D:HIS91 3.3 34.1 1.0 CD2 D:HIS142 3.3 43.6 1.0 CE1 D:HIS91 3.4 41.9 1.0 CE1 D:HIS89 3.5 34.1 1.0 CE1 D:HIS142 3.6 42.5 1.0 OH D:TYR159 4.0 33.9 0.8 ND1 D:HIS91 4.4 36.6 1.0 CG D:HIS91 4.4 36.3 1.0 CG D:HIS89 4.4 40.0 1.0 CG D:HIS142 4.6 43.1 1.0 ND1 D:HIS89 4.6 44.0 1.0 ND1 D:HIS142 4.6 45.9 1.0 OH D:TYR159 4.7 29.7 0.2 NH1 D:ARG168 4.7 26.3 1.0 CG2 D:VAL144 5.0 32.1 1.0

M.Fellner, S.Aloi, E.P.Tchesnokov, S.M.Wilbanks, G.N.Jameson. Substrate and pH-Dependent Kinetic Profile of 3-Mercaptopropionate Dioxygenase From Pseudomonas Aeruginosa. Biochemistry V. 55 1362 2016.
ISSN: ISSN 0006-2960
PubMed: 26878277
DOI: 10.1021/ACS.BIOCHEM.5B01203