Iron in PDB 6g0j: Inactive Fe-PP1

All present enzymatic activity of Inactive Fe-PP1:
3.1.3.16;

The structure of Inactive Fe-PP1, PDB code: 6g0j was solved by F.Salvi, O.Barabas, M.Koehn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.81 / 2.10
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.622, 68.717, 127.901, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 23.6

The structure of Inactive Fe-PP1 also contains other interesting chemical elements:

Manganese

(Mn)

2 atoms

The binding sites of Iron atom in the Inactive Fe-PP1 (pdb code 6g0j). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Inactive Fe-PP1, PDB code: 6g0j:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Inactive Fe-PP1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Inactive Fe-PP1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe401 b:23.6 occ:0.50 MN A:MN404 0.0 27.0 0.5 O A:HOH518 2.1 26.1 1.0 O3 A:PO4405 2.1 24.5 1.0 OD1 A:ASN124 2.1 19.0 1.0 NE2 A:HIS173 2.1 24.1 1.0 ND1 A:HIS248 2.2 22.5 1.0 OD2 A:ASP92 2.4 23.7 1.0 CE1 A:HIS248 3.0 23.5 1.0 CE1 A:HIS173 3.1 20.9 1.0 CG A:ASN124 3.1 18.4 1.0 CD2 A:HIS173 3.2 22.3 1.0 MN A:MN403 3.2 30.4 0.5 FE A:FE402 3.2 30.7 0.5 P A:PO4405 3.2 29.1 1.0 CG A:ASP92 3.3 22.9 1.0 CG A:HIS248 3.4 21.5 1.0 O1 A:PO4405 3.5 29.1 1.0 ND2 A:ASN124 3.5 19.8 1.0 OD1 A:ASP92 3.7 25.1 1.0 CA A:HIS248 3.8 22.3 1.0 CB A:HIS248 3.9 23.2 1.0 O4 A:PO4405 3.9 28.0 1.0 O A:HIS248 4.1 25.6 1.0 OD2 A:ASP64 4.1 27.6 1.0 ND1 A:HIS173 4.2 21.0 1.0 NE2 A:HIS248 4.2 23.8 1.0 CG A:HIS173 4.3 20.5 1.0 CD2 A:HIS125 4.3 29.1 1.0 CD2 A:HIS248 4.4 23.2 1.0 C A:HIS248 4.4 23.4 1.0 CB A:ASP92 4.5 23.0 1.0 O2 A:PO4405 4.5 26.6 1.0 CB A:ASN124 4.5 18.5 1.0 N A:ASN124 4.7 20.1 1.0 O A:LEU205 4.7 26.6 1.0 N A:HIS248 4.9 22.4 1.0 O A:HOH501 4.9 31.6 1.0 O A:HOH542 4.9 26.4 1.0 NE2 A:HIS66 5.0 21.3 1.0 NE2 A:HIS125 5.0 24.2 1.0

Iron binding site 2 out of 2 in the Inactive Fe-PP1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Inactive Fe-PP1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:30.7 occ:0.50 MN A:MN403 0.0 30.4 0.5 O1 A:PO4405 2.1 29.1 1.0 O A:HOH518 2.1 26.1 1.0 NE2 A:HIS66 2.1 21.3 1.0 OD2 A:ASP64 2.2 27.6 1.0 O A:HOH542 2.2 26.4 1.0 OD2 A:ASP92 2.3 23.7 1.0 CD2 A:HIS66 3.1 21.7 1.0 CE1 A:HIS66 3.1 24.1 1.0 FE A:FE401 3.2 23.6 0.5 MN A:MN404 3.2 27.0 0.5 P A:PO4405 3.3 29.1 1.0 CG A:ASP92 3.3 22.9 1.0 CG A:ASP64 3.4 28.1 1.0 O3 A:PO4405 3.6 24.5 1.0 CB A:ASP92 3.7 23.0 1.0 O A:HOH501 3.9 31.6 1.0 O4 A:PO4405 3.9 28.0 1.0 NH2 A:ARG96 4.0 31.3 1.0 CB A:ASP64 4.2 27.6 1.0 ND1 A:HIS66 4.2 23.7 1.0 CG A:HIS66 4.3 23.5 1.0 OH A:TYR272 4.3 35.9 1.0 OD1 A:ASP64 4.3 26.4 1.0 CE1 A:HIS173 4.4 20.9 1.0 NE2 A:HIS173 4.4 24.1 1.0 CD2 A:HIS125 4.4 29.1 1.0 OD1 A:ASP92 4.5 25.1 1.0 O2 A:PO4405 4.5 26.6 1.0 O A:HIS248 4.5 25.6 1.0 CA A:HIS248 4.7 22.3 1.0 CE1 A:PHE267 4.7 23.0 1.0 NE2 A:HIS125 4.7 24.2 1.0 C A:HIS248 4.8 23.4 1.0 OD1 A:ASN124 4.9 19.0 1.0 ND1 A:HIS248 4.9 22.5 1.0

F.Salvi, M.Trebacz, T.Kokot, B.Hoermann, P.Rios, O.Barabas, M.Koehn. Effects of Stably Incorporated Iron on Protein Phosphatase-1 Structure and Activity. Febs Lett. V. 592 4028 2018.
ISSN: ISSN 1873-3468
PubMed: 30403291
DOI: 10.1002/1873-3468.13284