Iron in PDB 6f6b: R2-Like Ligand-Binding Oxidase A171F Mutant with Anaerobically Reconstituted Mn/Fe Cofactor

All present enzymatic activity of R2-Like Ligand-Binding Oxidase A171F Mutant with Anaerobically Reconstituted Mn/Fe Cofactor:
1.17.4.1;

The structure of R2-Like Ligand-Binding Oxidase A171F Mutant with Anaerobically Reconstituted Mn/Fe Cofactor, PDB code: 6f6b was solved by J.J.Griese, M.Hogbom, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.62 / 2.01
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	55.983, 98.065, 127.626, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 22.6

The structure of R2-Like Ligand-Binding Oxidase A171F Mutant with Anaerobically Reconstituted Mn/Fe Cofactor also contains other interesting chemical elements:

Manganese

(Mn)

1 atom

The binding sites of Iron atom in the R2-Like Ligand-Binding Oxidase A171F Mutant with Anaerobically Reconstituted Mn/Fe Cofactor (pdb code 6f6b). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the R2-Like Ligand-Binding Oxidase A171F Mutant with Anaerobically Reconstituted Mn/Fe Cofactor, PDB code: 6f6b:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the R2-Like Ligand-Binding Oxidase A171F Mutant with Anaerobically Reconstituted Mn/Fe Cofactor


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of R2-Like Ligand-Binding Oxidase A171F Mutant with Anaerobically Reconstituted Mn/Fe Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:37.0 occ:1.00 OE2 A:GLU167 1.9 42.8 1.0 ND1 A:HIS205 2.0 31.6 1.0 OE2 A:GLU102 2.0 36.1 1.0 OE1 A:GLU167 2.2 39.4 1.0 OE1 A:GLU202 2.2 39.6 1.0 CD A:GLU167 2.3 35.8 1.0 OE2 A:GLU202 2.3 47.6 1.0 CD A:GLU202 2.6 40.3 1.0 CE1 A:HIS205 2.9 36.5 1.0 HE1 A:HIS205 3.0 43.8 1.0 CD A:GLU102 3.0 31.2 1.0 CG A:HIS205 3.1 31.6 1.0 HB3 A:HIS205 3.3 42.0 1.0 OE1 A:GLU102 3.3 32.0 1.0 HB2 A:HIS205 3.4 42.0 1.0 CB A:HIS205 3.5 35.0 1.0 MN A:MN403 3.7 38.0 1.0 HE2 A:PHE98 3.7 41.5 1.0 CG A:GLU167 3.8 33.4 1.0 HZ A:PHE98 3.8 46.7 1.0 O A:HOH504 3.8 45.6 1.0 HE2 A:TYR162 3.9 44.1 1.0 CE2 A:PHE98 3.9 34.6 1.0 HA A:GLU202 4.0 46.6 1.0 CZ A:PHE98 4.0 38.9 1.0 NE2 A:HIS205 4.0 32.7 1.0 CG A:GLU202 4.0 48.9 1.0 CD2 A:HIS205 4.1 37.3 1.0 HG2 A:GLU167 4.2 40.1 1.0 HE1 A:HIS105 4.2 48.2 1.0 HB3 A:GLU167 4.2 38.6 1.0 HG3 A:GLU167 4.3 40.1 1.0 CG A:GLU102 4.4 34.1 1.0 HG21 A:VAL72 4.4 37.6 1.0 HG2 A:GLU202 4.4 58.7 1.0 HG2 A:GLU102 4.5 40.9 1.0 HG3 A:GLU202 4.5 58.7 1.0 HB3 A:GLU202 4.6 49.3 1.0 CB A:GLU167 4.6 32.2 1.0 HG3 A:GLU102 4.6 40.9 1.0 CB A:GLU202 4.7 41.1 1.0 CD2 A:PHE98 4.8 36.6 1.0 HE2 A:HIS205 4.8 39.3 1.0 CA A:GLU202 4.8 38.8 1.0 CE2 A:TYR162 4.8 36.7 1.0 CE1 A:PHE98 4.8 42.0 1.0 HD2 A:PHE171 4.9 45.4 1.0 CE1 A:HIS105 4.9 40.2 1.0 ND1 A:HIS105 4.9 31.3 1.0 HD2 A:HIS205 5.0 44.8 1.0

Iron binding site 2 out of 2 in the R2-Like Ligand-Binding Oxidase A171F Mutant with Anaerobically Reconstituted Mn/Fe Cofactor


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of R2-Like Ligand-Binding Oxidase A171F Mutant with Anaerobically Reconstituted Mn/Fe Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:80.6 occ:1.00 O A:HOH541 2.1 62.2 1.0 O A:HOH548 2.2 67.6 1.0 O A:HOH501 2.3 67.3 1.0 O A:HOH547 2.3 63.6 1.0 NE2 A:HIS130 2.4 66.8 1.0 CD2 A:HIS130 3.3 56.8 1.0 HD2 A:HIS130 3.3 68.2 1.0 CE1 A:HIS130 3.4 65.4 1.0 HE1 A:HIS130 3.7 78.5 1.0 OD2 A:ASP129 4.4 69.7 1.0 O A:HOH549 4.4 67.3 1.0 CG A:HIS130 4.5 58.2 1.0 ND1 A:HIS130 4.5 60.1 1.0 OD1 A:ASP129 4.7 63.8 1.0 HA3 A:GLY240 4.7 56.7 1.0 O A:HOH542 4.9 53.1 1.0 CG A:ASP129 5.0 59.5 1.0

J.J.Griese, R.Kositzki, M.Haumann, M.Hogbom. Assembly of A Heterodinuclear Mn/Fe Cofactor Is Coupled to Tyrosine-Valine Ether Cross-Link Formation in the R2-Like Ligand-Binding Oxidase. J. Biol. Inorg. Chem. V. 24 211 2019.
ISSN: ESSN 1432-1327
PubMed: 30689052
DOI: 10.1007/S00775-019-01639-4