Iron in PDB 8ful: Heterologous AIBH1H2 Purified From Lysogeny Broth

The structure of Heterologous AIBH1H2 Purified From Lysogeny Broth, PDB code: 8ful 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)	47.28 / 2.29
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	82.772, 231.403, 144.997, 90, 92.17, 90
R / Rfree (%)	19 / 25.8

The structure of Heterologous AIBH1H2 Purified From Lysogeny Broth also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Iron atom in the Heterologous AIBH1H2 Purified From Lysogeny Broth (pdb code 8ful). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 12 binding sites of Iron where determined in the Heterologous AIBH1H2 Purified From Lysogeny Broth, PDB code: 8ful:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 12 in the Heterologous AIBH1H2 Purified From Lysogeny Broth


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Heterologous AIBH1H2 Purified From Lysogeny Broth within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:42.9 occ:1.00 NE2 A:HIS38 2.1 44.0 1.0 NE2 A:HIS213 2.2 35.4 1.0 OD1 A:ASP340 2.2 38.5 1.0 OE2 A:GLU267 2.2 40.6 1.0 OD2 A:ASP36 2.3 40.7 1.0 CE1 A:HIS38 2.9 47.6 1.0 CG A:ASP36 3.0 40.3 1.0 CE1 A:HIS213 3.1 35.8 1.0 OD1 A:ASP36 3.1 35.9 1.0 CD A:GLU267 3.2 35.6 1.0 CG A:ASP340 3.2 39.7 1.0 CD2 A:HIS213 3.2 36.6 1.0 CD2 A:HIS38 3.3 42.7 1.0 CB A:GLU267 3.3 34.3 1.0 CG A:GLU267 3.6 38.1 1.0 OD2 A:ASP340 3.8 35.3 1.0 ND1 A:HIS38 4.1 43.1 1.0 ND1 A:HIS213 4.3 33.2 1.0 ND1 A:HIS343 4.3 34.0 1.0 CE1 A:HIS343 4.3 37.9 1.0 CG A:HIS38 4.3 39.9 1.0 OE1 A:GLU267 4.3 34.4 1.0 CG A:HIS213 4.3 36.5 1.0 CB A:ASP340 4.4 40.7 1.0 CB A:ASP36 4.5 31.7 1.0 O A:HOH504 4.6 35.8 1.0 CA A:ASP340 4.6 40.0 1.0 CA A:GLU267 4.7 39.9 1.0 N A:GLU267 5.0 41.4 1.0

Iron binding site 2 out of 12 in the Heterologous AIBH1H2 Purified From Lysogeny Broth


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Heterologous AIBH1H2 Purified From Lysogeny Broth within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe402 b:68.3 occ:1.00 ND1 B:HIS340 2.1 56.6 1.0 O1 B:GOL401 2.2 46.4 1.0 OE2 B:GLU265 2.2 43.7 1.0 O B:HOH502 2.3 51.0 1.0 OD2 B:ASP337 2.3 52.9 1.0 C3 B:GOL401 2.9 54.5 1.0 CE1 B:HIS340 3.1 63.9 1.0 CD B:GLU265 3.1 41.6 1.0 C1 B:GOL401 3.1 60.0 1.0 CG B:ASP337 3.2 52.5 1.0 CG B:HIS340 3.2 62.2 1.0 OE1 B:GLU265 3.2 38.2 1.0 O2 B:GOL401 3.2 68.0 1.0 C2 B:GOL401 3.3 52.2 1.0 OD1 B:ASP337 3.3 55.2 1.0 O3 B:GOL401 3.5 68.6 1.0 CB B:HIS340 3.5 58.5 1.0 FE B:FE403 3.9 55.9 1.0 NE2 B:HIS340 4.2 61.0 1.0 OD1 B:ASP342 4.2 56.3 1.0 CD2 B:HIS340 4.3 62.3 1.0 CG B:GLU265 4.5 36.0 1.0 NE2 B:GLN309 4.5 39.7 1.0 NE2 B:HIS27 4.5 50.6 1.0 CB B:ASP337 4.6 46.7 1.0 OE1 B:GLN309 4.7 43.4 1.0 CD2 B:HIS27 4.7 48.5 1.0 CD B:GLN309 5.0 38.5 1.0

Iron binding site 3 out of 12 in the Heterologous AIBH1H2 Purified From Lysogeny Broth


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Heterologous AIBH1H2 Purified From Lysogeny Broth within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe403 b:55.9 occ:1.00 OD2 B:ASP25 1.9 46.7 1.0 OE1 B:GLU265 2.0 38.2 1.0 NE2 B:HIS27 2.1 50.6 1.0 O B:HOH502 2.1 51.0 1.0 NE2 B:HIS211 2.3 45.1 1.0 OD1 B:ASP337 2.3 55.2 1.0 CG B:ASP25 2.9 46.9 1.0 CE1 B:HIS27 2.9 51.0 1.0 CD2 B:HIS27 3.1 48.5 1.0 CG B:ASP337 3.2 52.5 1.0 CE1 B:HIS211 3.2 41.9 1.0 CD B:GLU265 3.3 41.6 1.0 CD2 B:HIS211 3.3 44.1 1.0 OD1 B:ASP25 3.3 48.5 1.0 OD2 B:ASP337 3.8 52.9 1.0 FE B:FE402 3.9 68.3 1.0 OE2 B:GLU265 3.9 43.7 1.0 ND1 B:HIS27 4.1 50.2 1.0 CB B:ASP25 4.1 45.8 1.0 CG B:HIS27 4.2 51.5 1.0 CB B:ASP337 4.2 46.7 1.0 CB B:GLU265 4.3 36.7 1.0 CG B:GLU265 4.3 36.0 1.0 ND1 B:HIS211 4.3 43.2 1.0 CG B:HIS211 4.4 38.6 1.0 ND1 B:HIS340 4.4 56.6 1.0 CE1 B:HIS340 4.5 63.9 1.0 CA B:ASP337 4.5 45.9 1.0 OE1 B:GLN309 4.9 43.4 1.0

Iron binding site 4 out of 12 in the Heterologous AIBH1H2 Purified From Lysogeny Broth


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Heterologous AIBH1H2 Purified From Lysogeny Broth within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe401 b:48.8 occ:1.00 OE2 C:GLU267 2.1 37.2 1.0 OD1 C:ASP340 2.2 38.9 1.0 NE2 C:HIS38 2.2 45.5 1.0 OD1 C:ASP36 2.3 43.8 1.0 NE2 C:HIS213 2.4 36.3 1.0 CE1 C:HIS38 3.0 43.5 1.0 CE1 C:HIS213 3.0 34.2 1.0 CD C:GLU267 3.1 36.8 1.0 CG C:ASP36 3.1 40.3 1.0 CG C:ASP340 3.2 40.0 1.0 OD2 C:ASP36 3.2 39.0 1.0 CD2 C:HIS38 3.3 41.6 1.0 CB C:GLU267 3.4 39.2 1.0 CG C:GLU267 3.5 38.3 1.0 CD2 C:HIS213 3.5 34.7 1.0 OD2 C:ASP340 3.7 41.5 1.0 OE1 C:GLU267 4.2 39.8 1.0 ND1 C:HIS38 4.2 47.5 1.0 ND1 C:HIS343 4.2 43.1 1.0 ND1 C:HIS213 4.3 35.9 1.0 CB C:ASP340 4.3 41.5 1.0 CE1 C:HIS343 4.3 39.3 1.0 O C:HOH521 4.3 36.7 1.0 CG C:HIS38 4.4 43.6 1.0 CG C:HIS213 4.5 34.5 1.0 CB C:ASP36 4.5 40.7 1.0 CA C:ASP340 4.6 37.1 1.0 CA C:GLU267 4.8 37.7 1.0

Iron binding site 5 out of 12 in the Heterologous AIBH1H2 Purified From Lysogeny Broth


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Heterologous AIBH1H2 Purified From Lysogeny Broth within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe402 b:74.8 occ:1.00 O D:HOH503 2.0 48.8 1.0 O2 D:GOL401 2.0 61.6 1.0 OD2 D:ASP337 2.4 50.7 1.0 OE2 D:GLU265 2.4 50.2 1.0 O1 D:GOL401 2.5 63.1 1.0 ND1 D:HIS340 2.5 56.7 1.0 C2 D:GOL401 3.2 64.0 1.0 CD D:GLU265 3.2 48.3 1.0 OE1 D:GLU265 3.3 44.7 1.0 C1 D:GOL401 3.4 60.1 1.0 CG D:HIS340 3.4 69.5 1.0 CG D:ASP337 3.5 45.5 1.0 CE1 D:HIS340 3.5 58.9 1.0 CB D:HIS340 3.6 65.6 1.0 OD1 D:ASP342 3.9 58.9 1.0 OD1 D:ASP337 3.9 51.8 1.0 O3 D:GOL401 3.9 82.7 1.0 FE D:FE403 4.2 58.5 1.0 C3 D:GOL401 4.2 83.5 1.0 NE2 D:GLN309 4.5 48.1 1.0 CD2 D:HIS340 4.6 64.8 1.0 NE2 D:HIS340 4.6 64.2 1.0 CG D:GLU265 4.7 43.9 1.0 CB D:ASP337 4.8 50.7 1.0 CG D:ASP342 4.9 61.9 1.0 OE1 D:GLN309 4.9 48.5 1.0 NE2 D:HIS27 4.9 56.5 1.0 OD2 D:ASP342 5.0 57.4 1.0

Iron binding site 6 out of 12 in the Heterologous AIBH1H2 Purified From Lysogeny Broth


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Heterologous AIBH1H2 Purified From Lysogeny Broth within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe403 b:58.5 occ:1.00 NE2 D:HIS27 2.1 56.5 1.0 OD2 D:ASP25 2.1 50.3 1.0 NE2 D:HIS211 2.1 44.1 1.0 OD1 D:ASP337 2.2 51.8 1.0 OE1 D:GLU265 2.3 44.7 1.0 O D:HOH503 2.3 48.8 1.0 CG D:ASP25 2.9 41.0 1.0 CE1 D:HIS27 2.9 54.7 1.0 CD2 D:HIS27 3.1 54.6 1.0 CD2 D:HIS211 3.1 38.7 1.0 OD1 D:ASP25 3.1 47.1 1.0 CE1 D:HIS211 3.1 35.7 1.0 CG D:ASP337 3.2 45.5 1.0 CD D:GLU265 3.5 48.3 1.0 OD2 D:ASP337 3.6 50.7 1.0 ND1 D:HIS27 4.1 51.2 1.0 CG D:HIS27 4.2 58.3 1.0 FE D:FE402 4.2 74.8 1.0 OE2 D:GLU265 4.2 50.2 1.0 ND1 D:HIS211 4.2 42.8 1.0 CG D:HIS211 4.3 37.2 1.0 CB D:ASP25 4.3 45.2 1.0 CB D:ASP337 4.4 50.7 1.0 CB D:GLU265 4.4 41.6 1.0 CG D:GLU265 4.5 43.9 1.0 ND1 D:HIS340 4.6 56.7 1.0 OE1 D:GLN309 4.6 48.5 1.0 CE1 D:HIS340 4.7 58.9 1.0 CA D:ASP337 4.8 54.6 1.0 CG1 D:VAL264 4.9 41.2 1.0

Iron binding site 7 out of 12 in the Heterologous AIBH1H2 Purified From Lysogeny Broth


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Heterologous AIBH1H2 Purified From Lysogeny Broth within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe401 b:49.4 occ:1.00 OE2 E:GLU267 2.1 43.4 1.0 OD1 E:ASP340 2.1 42.2 1.0 NE2 E:HIS38 2.2 48.4 1.0 NE2 E:HIS213 2.3 42.2 1.0 OD2 E:ASP36 2.4 49.0 1.0 OD1 E:ASP36 2.9 48.2 1.0 CG E:ASP36 3.0 46.8 1.0 CE1 E:HIS213 3.0 37.5 1.0 CE1 E:HIS38 3.1 46.7 1.0 CG E:ASP340 3.1 43.3 1.0 CD E:GLU267 3.2 42.3 1.0 CD2 E:HIS38 3.3 45.3 1.0 CD2 E:HIS213 3.4 39.8 1.0 CB E:GLU267 3.5 37.0 1.0 OD2 E:ASP340 3.6 39.3 1.0 CG E:GLU267 3.7 42.3 1.0 CE1 E:HIS343 4.0 40.2 1.0 ND1 E:HIS343 4.1 40.6 1.0 ND1 E:HIS213 4.2 38.3 1.0 ND1 E:HIS38 4.2 45.5 1.0 OE1 E:GLU267 4.3 37.3 1.0 CB E:ASP340 4.3 45.7 1.0 CG E:HIS38 4.4 46.8 1.0 CG E:HIS213 4.4 42.3 1.0 CB E:ASP36 4.4 52.1 1.0 CA E:ASP340 4.6 39.9 1.0 CA E:GLU267 4.8 36.2 1.0

Iron binding site 8 out of 12 in the Heterologous AIBH1H2 Purified From Lysogeny Broth


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Heterologous AIBH1H2 Purified From Lysogeny Broth within 5.0Å range: probe atom residue distance (Å) B Occ F:Fe401 b:60.1 occ:1.00 OE1 F:GLU265 2.0 47.0 1.0 NE2 F:HIS27 2.1 58.4 1.0 OD2 F:ASP25 2.3 57.9 1.0 NE2 F:HIS211 2.3 46.4 1.0 OD1 F:ASP337 2.6 57.3 1.0 OD1 F:ASP25 2.9 45.7 1.0 CG F:ASP25 2.9 51.4 1.0 CE1 F:HIS27 3.0 53.3 1.0 CG F:ASP337 3.1 56.4 1.0 CD2 F:HIS27 3.2 52.2 1.0 CD F:GLU265 3.2 48.2 1.0 CE1 F:HIS211 3.3 41.5 1.0 CD2 F:HIS211 3.3 52.5 1.0 OD2 F:ASP337 3.4 55.4 1.0 FE F:FE402 3.5 80.8 1.0 OE2 F:GLU265 4.0 55.6 1.0 CB F:GLU265 4.1 45.5 1.0 ND1 F:HIS27 4.2 53.0 1.0 CG F:GLU265 4.3 47.0 1.0 CB F:ASP337 4.3 51.4 1.0 CG F:HIS27 4.3 58.0 1.0 CB F:ASP25 4.3 46.7 1.0 ND1 F:HIS211 4.4 46.8 1.0 CG F:HIS211 4.4 49.8 1.0 ND1 F:HIS340 4.4 61.8 1.0 OE1 F:GLN309 4.6 52.7 1.0 CE1 F:HIS340 4.6 65.3 1.0 CG1 F:VAL264 4.7 49.9 1.0 CA F:ASP337 4.7 51.8 1.0

Iron binding site 9 out of 12 in the Heterologous AIBH1H2 Purified From Lysogeny Broth


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Heterologous AIBH1H2 Purified From Lysogeny Broth within 5.0Å range: probe atom residue distance (Å) B Occ F:Fe402 b:80.8 occ:1.00 ND1 F:HIS340 2.2 61.8 1.0 OE2 F:GLU265 2.4 55.6 1.0 OD2 F:ASP337 2.5 55.4 1.0 O F:HOH504 2.8 47.5 1.0 OE1 F:GLU265 2.9 47.0 1.0 CD F:GLU265 3.0 48.2 1.0 CE1 F:HIS340 3.0 65.3 1.0 CG F:ASP337 3.3 56.4 1.0 OD1 F:ASP337 3.3 57.3 1.0 CG F:HIS340 3.4 68.5 1.0 FE F:FE401 3.5 60.1 1.0 CB F:HIS340 3.8 67.7 1.0 NE2 F:HIS340 4.2 65.4 1.0 NE2 F:HIS27 4.3 58.4 1.0 CD2 F:HIS340 4.4 60.9 1.0 CG F:GLU265 4.4 47.0 1.0 CD2 F:HIS27 4.6 52.2 1.0 OD1 F:ASP342 4.7 56.5 1.0 CE1 F:HIS211 4.7 41.5 1.0 NE2 F:HIS211 4.7 46.4 1.0 CB F:ASP337 4.7 51.4 1.0 NE2 F:GLN309 4.7 50.9 1.0 OE1 F:GLN309 4.9 52.7 1.0

Iron binding site 10 out of 12 in the Heterologous AIBH1H2 Purified From Lysogeny Broth


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Heterologous AIBH1H2 Purified From Lysogeny Broth within 5.0Å range: probe atom residue distance (Å) B Occ G:Fe401 b:52.1 occ:1.00 NE2 G:HIS38 2.2 43.0 1.0 NE2 G:HIS213 2.2 43.5 1.0 OD1 G:ASP340 2.2 42.0 1.0 OD2 G:ASP36 2.2 44.6 1.0 OE2 G:GLU267 2.4 44.8 1.0 OD1 G:ASP36 2.8 41.8 1.0 CG G:ASP36 2.8 48.0 1.0 CE1 G:HIS38 2.9 45.0 1.0 CE1 G:HIS213 3.0 37.8 1.0 CG G:ASP340 3.2 44.3 1.0 CD2 G:HIS213 3.3 40.3 1.0 CD2 G:HIS38 3.3 38.8 1.0 CB G:GLU267 3.4 42.1 1.0 CD G:GLU267 3.4 41.9 1.0 OD2 G:ASP340 3.7 49.0 1.0 CG G:GLU267 3.8 38.0 1.0 ND1 G:HIS38 4.1 41.1 1.0 ND1 G:HIS213 4.2 37.1 1.0 CB G:ASP36 4.3 38.8 1.0 CG G:HIS38 4.3 41.0 1.0 CG G:HIS213 4.3 40.8 1.0 ND1 G:HIS343 4.4 34.7 1.0 CB G:ASP340 4.4 39.3 1.0 CE1 G:HIS343 4.5 36.9 1.0 OE1 G:GLU267 4.5 35.4 1.0 CA G:ASP340 4.7 40.6 1.0 CA G:GLU267 4.8 38.5 1.0 O G:ASP36 4.9 43.8 1.0 N G:GLU267 5.0 38.0 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