Iron in PDB 6i93: R2-Like Ligand-Binding Oxidase G68L Mutant with Aerobically Reconstituted Fe/Fe Cofactor

All present enzymatic activity of R2-Like Ligand-Binding Oxidase G68L Mutant with Aerobically Reconstituted Fe/Fe Cofactor:
1.17.4.1;

The structure of R2-Like Ligand-Binding Oxidase G68L Mutant with Aerobically Reconstituted Fe/Fe Cofactor, PDB code: 6i93 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)	27.96 / 2.10
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	55.889, 96.892, 128.429, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 22.2

The binding sites of Iron atom in the R2-Like Ligand-Binding Oxidase G68L Mutant with Aerobically Reconstituted Fe/Fe Cofactor (pdb code 6i93). 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 G68L Mutant with Aerobically Reconstituted Fe/Fe Cofactor, PDB code: 6i93:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the R2-Like Ligand-Binding Oxidase G68L Mutant with Aerobically Reconstituted Fe/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 G68L Mutant with Aerobically Reconstituted Fe/Fe Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:36.2 occ:1.00 OE2 A:GLU69 2.1 35.3 1.0 O A:HOH556 2.2 40.4 1.0 ND1 A:HIS105 2.2 28.9 1.0 OE2 A:GLU102 2.2 27.7 1.0 O A:HOH572 2.3 44.4 1.0 O A:HOH501 2.5 43.7 1.0 CD A:GLU69 3.0 38.8 1.0 CE1 A:HIS105 3.1 37.8 1.0 HE1 A:HIS105 3.2 45.4 1.0 OE1 A:GLU69 3.3 41.7 1.0 CD A:GLU102 3.3 35.2 1.0 CG A:HIS105 3.3 32.9 1.0 FE A:FE402 3.4 33.3 1.0 HB2 A:HIS105 3.5 41.5 1.0 OE1 A:GLU102 3.5 35.9 1.0 HB3 A:HIS105 3.5 41.5 1.0 CB A:HIS105 3.7 34.6 1.0 HG21 A:VAL72 3.8 43.2 1.0 HA A:GLU102 3.8 28.9 1.0 OE1 A:GLU202 3.9 42.5 1.0 HG A:LEU198 4.0 35.0 1.0 HE1 A:HIS205 4.0 37.9 1.0 HA A:GLU69 4.1 46.7 1.0 HD22 A:LEU68 4.2 40.8 1.0 NE2 A:HIS105 4.2 34.8 1.0 HD23 A:LEU68 4.3 40.8 1.0 CD2 A:HIS105 4.4 35.1 1.0 CG A:GLU69 4.4 36.2 1.0 HH A:TYR175 4.4 50.5 1.0 OH A:TYR175 4.4 42.0 1.0 CG2 A:VAL72 4.5 36.0 1.0 HD21 A:LEU68 4.5 40.8 1.0 HB3 A:GLU69 4.5 36.2 1.0 HG23 A:VAL72 4.5 43.2 1.0 CD2 A:LEU68 4.5 34.0 1.0 OE2 A:GLU202 4.6 36.6 1.0 CD A:GLU202 4.6 38.5 1.0 CG A:GLU102 4.7 32.5 1.0 CE1 A:HIS205 4.7 31.6 1.0 HD23 A:LEU198 4.7 42.0 1.0 HG22 A:VAL72 4.7 43.2 1.0 HG3 A:GLU69 4.7 43.5 1.0 CA A:GLU102 4.7 24.1 1.0 ND1 A:HIS205 4.8 30.0 1.0 HB3 A:GLU102 4.8 34.0 1.0 CB A:GLU69 4.8 30.2 1.0 CG A:LEU198 4.9 29.1 1.0 CA A:GLU69 4.9 38.9 1.0 HG2 A:GLU167 4.9 42.2 1.0 CB A:GLU102 5.0 28.3 1.0 HE2 A:HIS105 5.0 41.7 1.0

Iron binding site 2 out of 2 in the R2-Like Ligand-Binding Oxidase G68L Mutant with Aerobically Reconstituted Fe/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 G68L Mutant with Aerobically Reconstituted Fe/Fe Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:33.3 occ:1.00 O A:HOH556 2.0 40.4 1.0 OE2 A:GLU167 2.1 33.0 1.0 OE1 A:GLU102 2.1 35.9 1.0 ND1 A:HIS205 2.1 30.0 1.0 OE2 A:GLU202 2.2 36.6 1.0 O A:HOH572 2.3 44.4 1.0 HG2 A:GLU167 2.8 42.2 1.0 CE1 A:HIS205 3.0 31.6 1.0 CD A:GLU167 3.0 34.2 1.0 HE1 A:HIS205 3.0 37.9 1.0 CD A:GLU202 3.1 38.5 1.0 CD A:GLU102 3.1 35.2 1.0 CG A:HIS205 3.3 25.3 1.0 OE1 A:GLU202 3.3 42.5 1.0 OE2 A:GLU102 3.4 27.7 1.0 FE A:FE401 3.4 36.2 1.0 CG A:GLU167 3.4 35.2 1.0 HB3 A:HIS205 3.5 25.0 1.0 HB2 A:HIS205 3.6 25.0 1.0 HE2 A:PHE98 3.6 40.0 1.0 CB A:HIS205 3.7 20.9 1.0 HA A:GLU202 3.9 40.1 1.0 HG3 A:GLU167 4.0 42.2 1.0 HE2 A:TYR162 4.0 46.0 1.0 HE1 A:HIS105 4.1 45.4 1.0 OE1 A:GLU167 4.1 34.3 1.0 CE2 A:PHE98 4.1 33.3 1.0 NE2 A:HIS205 4.1 29.5 1.0 HG21 A:VAL72 4.2 43.2 1.0 HZ A:PHE98 4.2 35.6 1.0 HB3 A:GLU167 4.2 29.2 1.0 CD2 A:HIS205 4.3 25.6 1.0 CZ A:PHE98 4.4 29.7 1.0 CG A:GLU202 4.4 32.3 1.0 CB A:GLU167 4.5 24.3 1.0 CG A:GLU102 4.5 32.5 1.0 HG3 A:GLU202 4.6 38.8 1.0 HG2 A:GLU102 4.7 39.0 1.0 O A:HOH501 4.7 43.7 1.0 CE1 A:HIS105 4.7 37.8 1.0 ND1 A:HIS105 4.7 28.9 1.0 HG3 A:GLU102 4.7 39.0 1.0 CA A:GLU202 4.8 33.4 1.0 HE2 A:HIS205 4.9 35.4 1.0 HB2 A:GLU202 4.9 40.3 1.0 CE2 A:TYR162 4.9 38.3 1.0 HH A:TYR175 5.0 50.5 1.0 CB A:GLU202 5.0 33.6 1.0

Y.Kutin, R.Kositzki, R.M.M.Branca, V.Srinivas, D.Lundin, M.Haumann, M.Hogbom, N.Cox, J.J.Griese. Chemical Flexibility of Heterobimetallic Mn/Fe Cofactors: R2LOX and R2C Proteins. J.Biol.Chem. 2019.
ISSN: ESSN 1083-351X
PubMed: 31591267
DOI: 10.1074/JBC.RA119.010570