Iron in PDB 8fuo: Fe-Bound AIBH1H2

The structure of Fe-Bound AIBH1H2, PDB code: 8fuo 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)	79.74 / 2.43
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	84.78, 150.57, 234.719, 90, 90, 90
R / Rfree (%)	18.8 / 25

The binding sites of Iron atom in the Fe-Bound AIBH1H2 (pdb code 8fuo). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 6 binding sites of Iron where determined in the Fe-Bound AIBH1H2, PDB code: 8fuo:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6;

Iron binding site 1 out of 6 in the Fe-Bound AIBH1H2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Fe-Bound AIBH1H2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:52.0 occ:1.00 OE2 A:GLU267 1.9 36.6 1.0 NE2 A:HIS38 2.1 36.6 1.0 OD1 A:ASP340 2.1 33.1 1.0 OD2 A:ASP36 2.2 34.1 1.0 NE2 A:HIS213 2.3 34.8 1.0 CE1 A:HIS38 2.9 36.7 1.0 CG A:ASP36 3.0 33.3 1.0 CE1 A:HIS213 3.0 33.8 1.0 CD A:GLU267 3.0 34.2 1.0 OD1 A:ASP36 3.1 36.6 1.0 CD2 A:HIS38 3.2 37.5 1.0 CG A:ASP340 3.3 34.2 1.0 CB A:GLU267 3.4 31.1 1.0 CD2 A:HIS213 3.5 32.5 1.0 CG A:GLU267 3.6 30.1 1.0 O A:HOH501 3.9 33.5 1.0 OD2 A:ASP340 3.9 32.0 1.0 OE1 A:GLU267 4.1 32.5 1.0 ND1 A:HIS38 4.1 35.6 1.0 CE1 A:HIS343 4.2 28.3 1.0 ND1 A:HIS213 4.2 40.4 1.0 CG A:HIS38 4.3 34.8 1.0 ND1 A:HIS343 4.3 35.7 1.0 CB A:ASP340 4.3 30.7 1.0 CB A:ASP36 4.4 37.8 1.0 CG A:HIS213 4.5 38.8 1.0 CA A:ASP340 4.6 31.8 1.0 CA A:GLU267 4.9 31.0 1.0

Iron binding site 2 out of 6 in the Fe-Bound AIBH1H2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Fe-Bound AIBH1H2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe402 b:65.1 occ:1.00 OE2 B:GLU265 2.1 49.4 1.0 OD2 B:ASP337 2.2 40.8 1.0 ND1 B:HIS340 2.3 49.7 1.0 N B:TRS401 2.4 48.7 1.0 O3 B:TRS401 2.4 44.8 1.0 CG B:ASP337 3.0 37.9 1.0 CD B:GLU265 3.0 42.3 1.0 OD1 B:ASP337 3.1 49.5 1.0 CE1 B:HIS340 3.1 47.2 1.0 C B:TRS401 3.2 59.1 1.0 FE B:FE403 3.2 57.7 1.0 OE1 B:GLU265 3.2 44.8 1.0 C3 B:TRS401 3.2 50.9 1.0 CG B:HIS340 3.4 51.4 1.0 C1 B:TRS401 3.8 57.6 1.0 CB B:HIS340 3.8 50.1 1.0 NE2 B:HIS27 4.2 52.0 1.0 NE2 B:HIS340 4.2 46.2 1.0 O B:HOH531 4.4 38.9 1.0 CD2 B:HIS340 4.4 48.4 1.0 CG B:GLU265 4.4 37.3 1.0 CB B:ASP337 4.4 40.7 1.0 CD2 B:HIS27 4.4 43.5 1.0 C2 B:TRS401 4.5 56.5 1.0 OD1 B:ASP342 4.5 42.6 1.0 O1 B:TRS401 4.5 51.0 1.0 NE2 B:HIS211 4.6 33.1 1.0 CE1 B:HIS211 4.8 37.7 1.0 OE1 B:GLN309 4.8 35.9 1.0

Iron binding site 3 out of 6 in the Fe-Bound AIBH1H2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Fe-Bound AIBH1H2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe403 b:57.7 occ:1.00 OD1 B:ASP337 2.0 49.5 1.0 NE2 B:HIS27 2.1 52.0 1.0 OE1 B:GLU265 2.1 44.8 1.0 OD2 B:ASP25 2.2 43.2 1.0 NE2 B:HIS211 2.3 33.1 1.0 CG B:ASP337 3.0 37.9 1.0 CE1 B:HIS27 3.1 40.5 1.0 CD2 B:HIS27 3.1 43.5 1.0 CD B:GLU265 3.1 42.3 1.0 FE B:FE402 3.2 65.1 1.0 CG B:ASP25 3.2 43.6 1.0 CE1 B:HIS211 3.3 37.7 1.0 CD2 B:HIS211 3.3 35.5 1.0 OE2 B:GLU265 3.5 49.4 1.0 OD2 B:ASP337 3.5 40.8 1.0 OD1 B:ASP25 3.6 52.1 1.0 O B:HOH560 4.1 40.7 1.0 ND1 B:HIS27 4.2 48.1 1.0 CG B:HIS27 4.2 48.9 1.0 CB B:ASP337 4.2 40.7 1.0 ND1 B:HIS340 4.3 49.7 1.0 CG B:GLU265 4.4 37.3 1.0 ND1 B:HIS211 4.4 42.8 1.0 CE1 B:HIS340 4.5 47.2 1.0 CG B:HIS211 4.5 41.1 1.0 CB B:GLU265 4.5 35.6 1.0 CA B:ASP337 4.5 39.0 1.0 CB B:ASP25 4.6 38.2 1.0 CD1 B:LEU108 4.9 47.5 1.0 N B:TRS401 4.9 48.7 1.0 OE1 B:GLN309 5.0 35.9 1.0

Iron binding site 4 out of 6 in the Fe-Bound AIBH1H2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Fe-Bound AIBH1H2 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe401 b:77.8 occ:1.00 NE2 C:HIS38 1.8 65.0 1.0 OD1 C:ASP340 2.1 60.6 1.0 OD2 C:ASP36 2.2 71.1 1.0 OE2 C:GLU267 2.4 56.6 1.0 NE2 C:HIS213 2.6 68.5 1.0 CE1 C:HIS38 2.6 59.3 1.0 CG C:ASP36 2.8 71.0 1.0 OD1 C:ASP36 2.9 59.7 1.0 CD2 C:HIS38 2.9 60.3 1.0 CG C:ASP340 3.2 66.2 1.0 CD C:GLU267 3.4 59.2 1.0 CD2 C:HIS213 3.5 63.4 1.0 CE1 C:HIS213 3.7 62.4 1.0 CB C:GLU267 3.7 55.7 1.0 CG C:GLU267 3.8 53.1 1.0 OD2 C:ASP340 3.8 60.3 1.0 ND1 C:HIS38 3.8 54.1 1.0 CG C:HIS38 3.9 62.6 1.0 CD2 C:HIS343 4.1 57.9 1.0 CB C:ASP36 4.2 72.2 1.0 CB C:ASP340 4.4 70.7 1.0 NE2 C:HIS343 4.4 60.0 1.0 CA C:ASP340 4.5 71.9 1.0 OE1 C:GLU267 4.5 59.6 1.0 O C:ASP36 4.7 61.3 1.0 CG C:HIS213 4.7 57.5 1.0 ND1 C:HIS213 4.7 57.4 1.0 C C:ASP36 4.8 61.9 1.0

Iron binding site 5 out of 6 in the Fe-Bound AIBH1H2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Fe-Bound AIBH1H2 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe401 b:66.4 occ:1.00 OD1 D:ASP337 2.0 77.6 1.0 OE1 D:GLU265 2.1 56.5 1.0 NE2 D:HIS27 2.2 56.6 1.0 OD2 D:ASP25 2.3 57.5 1.0 NE2 D:HIS211 2.4 55.3 1.0 CG D:ASP337 3.0 64.6 1.0 CE1 D:HIS27 3.1 55.8 1.0 FE D:FE402 3.2 83.9 1.0 CD D:GLU265 3.2 53.7 1.0 CE1 D:HIS211 3.2 49.5 1.0 CG D:ASP25 3.2 60.2 1.0 CD2 D:HIS27 3.3 55.8 1.0 CD2 D:HIS211 3.5 56.7 1.0 OD2 D:ASP337 3.6 59.9 1.0 OE2 D:GLU265 3.6 56.1 1.0 OD1 D:ASP25 3.7 66.3 1.0 ND1 D:HIS340 4.0 72.3 1.0 CE1 D:HIS340 4.1 64.5 1.0 CB D:ASP337 4.2 64.3 1.0 ND1 D:HIS27 4.3 53.1 1.0 ND1 D:HIS211 4.4 50.2 1.0 CG D:HIS27 4.4 58.3 1.0 CG D:GLU265 4.4 44.5 1.0 CB D:ASP25 4.5 64.4 1.0 CB D:GLU265 4.5 48.5 1.0 CG D:HIS211 4.5 55.0 1.0 CA D:ASP337 4.6 61.7 1.0 OE1 D:GLN309 4.8 59.9 1.0

Iron binding site 6 out of 6 in the Fe-Bound AIBH1H2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Fe-Bound AIBH1H2 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe402 b:83.9 occ:1.00 OE2 D:GLU265 2.2 56.1 1.0 OD2 D:ASP337 2.3 59.9 1.0 ND1 D:HIS340 2.4 72.3 1.0 CD D:GLU265 3.0 53.7 1.0 CG D:ASP337 3.1 64.6 1.0 O D:HOH545 3.1 42.9 1.0 OD1 D:ASP337 3.1 77.6 1.0 FE D:FE401 3.2 66.4 1.0 CE1 D:HIS340 3.2 64.5 1.0 OE1 D:GLU265 3.2 56.5 1.0 CG D:HIS340 3.5 74.1 1.0 CB D:HIS340 3.9 73.5 1.0 NE2 D:HIS340 4.4 67.5 1.0 OD1 D:ASP342 4.4 59.5 1.0 CG D:GLU265 4.4 44.5 1.0 CB D:ASP337 4.5 64.3 1.0 NE2 D:HIS27 4.5 56.6 1.0 CD2 D:HIS340 4.6 66.8 1.0 OE1 D:GLN309 4.8 59.9 1.0 CE1 D:HIS211 4.8 49.5 1.0 NE2 D:HIS211 4.8 55.3 1.0 CD2 D:HIS27 4.8 55.8 1.0 NE2 D:GLN309 4.9 59.0 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