Iron in PDB 6g0i: Active Fe-PP1

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

The structure of Active Fe-PP1, PDB code: 6g0i 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)	38.37 / 2.00
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.365, 68.686, 126.995, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 23.3

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

Manganese

(Mn)

2 atoms

The binding sites of Iron atom in the Active Fe-PP1 (pdb code 6g0i). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Active Fe-PP1, PDB code: 6g0i:
Jump to Iron binding site number: 1; 2;

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Active Fe-PP1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe402 b:25.4 occ:0.50 MN A:MN405 0.0 27.9 0.5 O A:HOH536 2.0 21.2 1.0 O2 A:PO4401 2.1 32.5 1.0 OD1 A:ASN124 2.2 24.7 1.0 NE2 A:HIS173 2.2 25.0 1.0 ND1 A:HIS248 2.2 27.9 1.0 OD2 A:ASP92 2.3 23.6 1.0 CE1 A:HIS248 3.0 26.7 1.0 CD2 A:HIS173 3.2 25.6 1.0 MN A:MN404 3.2 34.8 0.5 FE A:FE403 3.2 31.2 0.5 CE1 A:HIS173 3.2 25.3 1.0 CG A:ASN124 3.2 24.1 1.0 CG A:ASP92 3.3 23.0 1.0 CG A:HIS248 3.4 24.8 1.0 P A:PO4401 3.4 33.4 1.0 O1 A:PO4401 3.6 33.8 1.0 ND2 A:ASN124 3.6 24.5 1.0 OD1 A:ASP92 3.7 22.7 1.0 CA A:HIS248 3.8 25.5 1.0 CB A:HIS248 3.8 23.8 1.0 O4 A:PO4401 3.9 34.1 1.0 O A:HIS248 4.1 28.2 1.0 OD2 A:ASP64 4.2 28.5 1.0 NE2 A:HIS248 4.2 25.6 1.0 ND1 A:HIS173 4.3 25.2 1.0 CG A:HIS173 4.3 23.4 1.0 CD2 A:HIS125 4.4 28.8 1.0 CD2 A:HIS248 4.4 25.8 1.0 C A:HIS248 4.4 28.0 1.0 CB A:ASP92 4.5 22.9 1.0 CB A:ASN124 4.6 23.7 1.0 O3 A:PO4401 4.6 36.1 1.0 N A:ASN124 4.6 23.9 1.0 O A:LEU205 4.7 25.4 1.0 N A:HIS248 4.8 23.9 1.0 O A:HOH554 5.0 31.9 1.0

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


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Active Fe-PP1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe403 b:31.2 occ:0.50 MN A:MN404 0.0 34.8 0.5 O A:HOH536 2.1 21.2 1.0 NE2 A:HIS66 2.1 24.9 1.0 OD2 A:ASP64 2.2 28.5 1.0 O1 A:PO4401 2.2 33.8 1.0 O A:HOH554 2.3 31.9 1.0 OD2 A:ASP92 2.3 23.6 1.0 CE1 A:HIS66 3.0 26.7 1.0 CD2 A:HIS66 3.2 25.6 1.0 FE A:FE402 3.2 25.4 0.5 MN A:MN405 3.2 27.9 0.5 CG A:ASP92 3.3 23.0 1.0 P A:PO4401 3.3 33.4 1.0 CG A:ASP64 3.4 28.0 1.0 O2 A:PO4401 3.5 32.5 1.0 CB A:ASP92 3.7 22.9 1.0 O4 A:PO4401 3.9 34.1 1.0 O A:HOH506 3.9 38.0 1.0 NH1 A:ARG96 4.1 27.6 0.8 ND1 A:HIS66 4.2 27.7 1.0 CB A:ASP64 4.2 27.1 1.0 OD1 A:ASP64 4.2 26.3 1.0 CG A:HIS66 4.3 28.4 1.0 NE2 A:HIS173 4.4 25.0 1.0 OH A:TYR272 4.4 33.9 1.0 OD1 A:ASP92 4.4 22.7 1.0 CD2 A:HIS125 4.4 28.8 1.0 CE1 A:HIS173 4.4 25.3 1.0 O A:HIS248 4.5 28.2 1.0 O3 A:PO4401 4.6 36.1 1.0 CE1 A:PHE267 4.6 30.6 1.0 CA A:HIS248 4.7 25.5 1.0 NE2 A:HIS125 4.7 27.7 1.0 C A:HIS248 4.8 28.0 1.0 OD1 A:ASN124 4.9 24.7 1.0 ND1 A:HIS248 5.0 27.9 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