Iron in PDB 8fun: Enzymatically Active, Mn/Fe Metallated Form of AIBH1H2

The structure of Enzymatically Active, Mn/Fe Metallated Form of AIBH1H2, PDB code: 8fun was solved by M.M.Powell, J.Rittle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.56 / 2.24
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	84.142, 148.923, 234.093, 90, 90, 90
R / Rfree (%)	17.7 / 19.8

The structure of Enzymatically Active, Mn/Fe Metallated Form of AIBH1H2 also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Manganese	(Mn)	5 atoms

The binding sites of Iron atom in the Enzymatically Active, Mn/Fe Metallated Form of AIBH1H2 (pdb code 8fun). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Enzymatically Active, Mn/Fe Metallated Form of AIBH1H2, PDB code: 8fun:

Iron binding site 1 out of 1 in the Enzymatically Active, Mn/Fe Metallated Form of AIBH1H2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Enzymatically Active, Mn/Fe Metallated Form of AIBH1H2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe504 b:33.7 occ:1.00 OD2 B:ASP25 2.0 16.6 1.0 OE1 B:GLU265 2.1 22.1 1.0 OD1 B:ASP337 2.1 18.3 1.0 NE2 B:HIS27 2.1 26.6 1.0 NE2 B:HIS211 2.2 22.0 1.0 O B:HOH629 2.3 34.9 1.0 CG B:ASP25 3.0 24.8 1.0 CG B:ASP337 3.0 25.2 1.0 CE1 B:HIS27 3.0 29.2 1.0 CE1 B:HIS211 3.1 18.9 1.0 CD2 B:HIS27 3.1 28.5 1.0 CD2 B:HIS211 3.2 16.9 1.0 CD B:GLU265 3.3 24.7 1.0 OD1 B:ASP25 3.3 31.5 1.0 OD2 B:ASP337 3.5 25.1 1.0 MN B:MN502 3.8 36.0 1.0 OE2 B:GLU265 3.9 26.1 1.0 CB B:ASP337 4.2 22.2 1.0 ND1 B:HIS27 4.2 25.6 1.0 CG B:HIS27 4.2 26.3 1.0 ND1 B:HIS211 4.3 22.1 1.0 CB B:ASP25 4.3 19.0 1.0 CB B:GLU265 4.4 14.0 1.0 CG B:HIS211 4.4 17.4 1.0 CG B:GLU265 4.4 21.8 1.0 ND1 B:HIS340 4.4 29.2 1.0 CE1 B:HIS340 4.5 27.8 1.0 CA B:ASP337 4.6 24.4 1.0 OE1 B:GLN309 4.9 24.0 1.0 CD1 B:LEU108 4.9 41.9 1.0

M.M.Powell, G.Rao, R.D.Britt, J.Rittle. Enzymatic Hydroxylation of Aliphatic C-H Bonds By A Mn/Fe Cofactor. Biorxiv 2023.
ISSN: ISSN 2692-8205
PubMed: 36945426
DOI: 10.1101/2023.03.10.532131