Manganese in PDB 6qk0: R2-Like Ligand-Binding Oxidase E69D Mutant with Anaerobically Reconstituted Mn/Fe Cofactor

All present enzymatic activity of R2-Like Ligand-Binding Oxidase E69D Mutant with Anaerobically Reconstituted Mn/Fe Cofactor:
1.17.4.1;

The structure of R2-Like Ligand-Binding Oxidase E69D Mutant with Anaerobically Reconstituted Mn/Fe Cofactor, PDB code: 6qk0 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)	48.60 / 2.09
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	160.808, 55.963, 98.059, 90.00, 126.23, 90.00
R / Rfree (%)	20.9 / 26.3

The structure of R2-Like Ligand-Binding Oxidase E69D Mutant with Anaerobically Reconstituted Mn/Fe Cofactor also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Manganese atom in the R2-Like Ligand-Binding Oxidase E69D Mutant with Anaerobically Reconstituted Mn/Fe Cofactor (pdb code 6qk0). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the R2-Like Ligand-Binding Oxidase E69D Mutant with Anaerobically Reconstituted Mn/Fe Cofactor, PDB code: 6qk0:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the R2-Like Ligand-Binding Oxidase E69D Mutant with Anaerobically Reconstituted Mn/Fe Cofactor


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of R2-Like Ligand-Binding Oxidase E69D Mutant with Anaerobically Reconstituted Mn/Fe Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn401 b:38.6 occ:1.00 O2 A:PLM403 2.0 67.6 1.0 OD1 A:ASP69 2.2 48.8 1.0 OE1 A:GLU102 2.2 38.6 1.0 ND1 A:HIS105 2.2 36.8 1.0 OE2 A:GLU202 2.4 51.5 1.0 C1 A:PLM403 2.6 62.0 1.0 O A:HOH503 3.0 50.8 1.0 O1 A:PLM403 3.0 49.4 1.0 CD A:GLU102 3.2 39.2 1.0 CE1 A:HIS105 3.2 41.6 1.0 CG A:HIS105 3.3 35.4 1.0 HE1 A:HIS105 3.3 50.0 1.0 HB2 A:HIS105 3.4 41.4 1.0 CG A:ASP69 3.4 48.7 1.0 HB3 A:HIS105 3.4 41.4 1.0 OE2 A:GLU102 3.5 39.7 1.0 FE A:FE2402 3.5 45.1 1.0 CB A:HIS105 3.6 34.5 1.0 CD A:GLU202 3.7 58.2 1.0 HA A:GLU102 3.7 35.0 1.0 C2 A:PLM403 4.0 55.6 1.0 OD2 A:ASP69 4.0 47.5 1.0 HG21 A:VAL72 4.0 55.8 1.0 HA A:ASP69 4.1 52.4 1.0 H22 A:PLM403 4.1 66.7 1.0 H31 A:PLM403 4.3 57.7 1.0 NE2 A:HIS105 4.3 36.0 1.0 CD2 A:HIS105 4.4 32.1 1.0 HH A:TYR175 4.4 48.8 1.0 HG A:LEU198 4.4 45.8 1.0 HE1 A:HIS205 4.4 47.6 1.0 OE1 A:GLU202 4.5 50.4 1.0 HG2 A:GLU202 4.5 65.1 1.0 CB A:ASP69 4.5 44.8 1.0 OH A:TYR175 4.5 40.6 1.0 CG A:GLU102 4.5 35.2 1.0 H32 A:PLM403 4.5 57.7 1.0 C3 A:PLM403 4.6 48.1 1.0 CA A:GLU102 4.6 29.2 1.0 HG23 A:VAL72 4.6 55.8 1.0 CG A:GLU202 4.6 54.3 1.0 HB3 A:GLU102 4.6 34.6 1.0 HB3 A:ASP69 4.6 53.7 1.0 CG2 A:VAL72 4.7 46.5 1.0 HD23 A:LEU198 4.8 47.1 1.0 HG3 A:GLU202 4.8 65.1 1.0 H21 A:PLM403 4.8 66.7 1.0 CB A:GLU102 4.8 28.8 1.0 CA A:ASP69 4.8 43.7 1.0 HG22 A:VAL72 4.9 55.8 1.0 HG2 A:GLU167 5.0 53.4 1.0

Manganese binding site 2 out of 2 in the R2-Like Ligand-Binding Oxidase E69D Mutant with Anaerobically Reconstituted Mn/Fe Cofactor


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of R2-Like Ligand-Binding Oxidase E69D Mutant with Anaerobically Reconstituted Mn/Fe Cofactor within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn401 b:62.0 occ:0.93 OE1 B:GLU102 2.2 62.7 1.0 ND1 B:HIS105 2.2 49.6 1.0 OE2 B:GLU202 2.2 64.2 1.0 OE2 B:GLU102 2.3 58.4 1.0 CD B:GLU102 2.6 47.0 1.0 FE B:FE2402 3.1 44.7 0.6 CE1 B:HIS105 3.1 46.4 1.0 CD B:GLU202 3.1 57.9 1.0 HE1 B:HIS105 3.2 55.6 1.0 CG B:HIS105 3.3 48.2 1.0 OE1 B:GLU202 3.3 59.7 1.0 HB3 B:HIS105 3.5 45.2 1.0 HB2 B:HIS105 3.5 45.2 1.0 CB B:HIS105 3.7 37.7 1.0 HA B:GLU102 3.9 40.4 1.0 O1 B:PLM403 4.1 64.5 1.0 HH B:TYR175 4.1 63.2 1.0 CG B:GLU102 4.2 51.1 1.0 HE1 B:HIS205 4.2 46.9 1.0 NE2 B:HIS105 4.2 41.7 1.0 HD1 B:HIS205 4.3 44.3 1.0 HG B:LEU198 4.3 58.8 1.0 CD2 B:HIS105 4.3 42.5 1.0 OH B:TYR175 4.4 52.7 1.0 HG2 B:GLU102 4.5 61.4 1.0 CG B:GLU202 4.5 49.7 1.0 HG3 B:GLU102 4.6 61.4 1.0 HG2 B:GLU167 4.6 48.4 1.0 OE2 B:GLU167 4.7 43.4 1.0 HG2 B:GLU202 4.7 59.7 1.0 CA B:GLU102 4.7 33.6 1.0 CE1 B:HIS205 4.8 39.1 1.0 ND1 B:HIS205 4.9 37.0 1.0 CB B:GLU102 4.9 35.1 1.0 HB3 B:GLU102 4.9 42.2 1.0 HG3 B:GLU202 4.9 59.7 1.0 HE2 B:HIS105 5.0 50.0 1.0

J.J.Griese, M.Hogbom. R2-Like Ligand-Binding Oxidase E69D Mutant with Anaerobically Reconstituted Mn/Fe Cofactor To Be Published.