Manganese in PDB 8dwk: Inhibitor-3:PP1 Reconstituted Complex

All present enzymatic activity of Inhibitor-3:PP1 Reconstituted Complex:
3.1.3.16;

The structure of Inhibitor-3:PP1 Reconstituted Complex, PDB code: 8dwk was solved by M.S.Choy, G.Srivastava, R.Page, W.Peti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.09 / 2.50
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	91.373, 91.373, 196.396, 90, 90, 90
R / Rfree (%)	21.3 / 23.8

The binding sites of Manganese atom in the Inhibitor-3:PP1 Reconstituted Complex (pdb code 8dwk). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the Inhibitor-3:PP1 Reconstituted Complex, PDB code: 8dwk:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in the Inhibitor-3:PP1 Reconstituted Complex


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Inhibitor-3:PP1 Reconstituted Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn401 b:41.2 occ:1.00 OD2 A:ASP64 2.2 39.0 1.0 OD2 A:ASP92 2.2 49.5 1.0 O A:HOH511 2.2 45.4 1.0 O A:HOH526 2.2 41.8 1.0 NE2 A:HIS66 2.3 45.0 1.0 MN A:MN402 3.0 39.3 1.0 CE1 A:HIS66 3.1 38.5 1.0 CG A:ASP92 3.2 34.5 1.0 CD2 A:HIS66 3.4 43.3 1.0 CG A:ASP64 3.4 36.5 1.0 CB A:ASP92 3.7 36.8 1.0 O A:HOH520 4.1 51.1 1.0 CD2 A:HIS125 4.2 47.6 1.0 CB A:ASP64 4.2 48.9 1.0 ND1 A:HIS66 4.3 44.5 1.0 OD1 A:ASP64 4.3 40.2 1.0 OD1 A:ASP92 4.3 36.8 1.0 CG A:HIS66 4.4 49.1 1.0 O A:HIS248 4.5 44.7 1.0 NE2 A:HIS125 4.5 49.8 1.0 NE2 A:HIS173 4.5 36.2 1.0 CE1 A:PHE267 4.6 41.2 1.0 CE1 A:HIS173 4.6 37.5 1.0 NH2 A:ARG96 4.6 69.3 1.0 OH A:TYR272 4.6 57.0 1.0 CA A:HIS248 4.6 37.6 1.0 ND1 A:HIS248 4.6 51.3 1.0 C A:HIS248 4.7 43.9 1.0 OD1 A:ASN124 4.7 35.6 1.0 O A:HOH503 4.8 67.3 1.0

Manganese binding site 2 out of 4 in the Inhibitor-3:PP1 Reconstituted Complex


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Inhibitor-3:PP1 Reconstituted Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn402 b:39.3 occ:1.00 O A:HOH526 2.1 41.8 1.0 OD2 A:ASP92 2.2 49.5 1.0 OD1 A:ASN124 2.2 35.6 1.0 ND1 A:HIS248 2.2 51.3 1.0 NE2 A:HIS173 2.2 36.2 1.0 CE1 A:HIS248 2.9 46.9 1.0 MN A:MN401 3.0 41.2 1.0 CG A:ASP92 3.1 34.5 1.0 CE1 A:HIS173 3.1 37.5 1.0 CG A:ASN124 3.2 38.3 1.0 CD2 A:HIS173 3.3 46.6 1.0 CG A:HIS248 3.4 42.3 1.0 OD1 A:ASP92 3.4 36.8 1.0 O A:HOH520 3.5 51.1 1.0 ND2 A:ASN124 3.5 44.1 1.0 CA A:HIS248 3.7 37.6 1.0 OD2 A:ASP64 3.8 39.0 1.0 CB A:HIS248 3.9 38.7 1.0 O A:HIS248 4.1 44.7 1.0 NE2 A:HIS248 4.1 45.4 1.0 ND1 A:HIS173 4.2 36.5 1.0 CD2 A:HIS125 4.3 47.6 1.0 CB A:ASP92 4.3 36.8 1.0 C A:HIS248 4.3 43.9 1.0 CD2 A:HIS248 4.4 38.4 1.0 CG A:HIS173 4.4 37.2 1.0 CB A:ASN124 4.5 35.5 1.0 N A:ASN124 4.6 29.6 1.0 N A:HIS248 4.7 36.8 1.0 O A:LEU205 4.8 43.7 1.0 CG A:ASP64 4.8 36.5 1.0 NE2 A:HIS66 4.9 45.0 1.0 O A:HOH511 5.0 45.4 1.0

Manganese binding site 3 out of 4 in the Inhibitor-3:PP1 Reconstituted Complex


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Inhibitor-3:PP1 Reconstituted Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn401 b:40.6 occ:1.00 O B:HOH515 2.1 48.0 1.0 OD2 B:ASP92 2.2 48.7 1.0 OD1 B:ASN124 2.2 40.5 1.0 ND1 B:HIS248 2.2 53.0 1.0 NE2 B:HIS173 2.2 42.6 1.0 CE1 B:HIS248 3.0 51.2 1.0 MN B:MN402 3.0 47.3 1.0 CG B:ASP92 3.1 40.9 1.0 CE1 B:HIS173 3.1 39.5 1.0 CG B:ASN124 3.2 41.0 1.0 CD2 B:HIS173 3.3 41.1 1.0 CG B:HIS248 3.4 49.1 1.0 OD1 B:ASP92 3.4 37.3 1.0 O B:HOH512 3.5 48.7 1.0 CA B:HIS248 3.6 44.0 1.0 ND2 B:ASN124 3.6 37.5 1.0 OD2 B:ASP64 3.8 47.4 1.0 CB B:HIS248 3.9 47.8 1.0 O B:HIS248 3.9 55.5 1.0 NE2 B:HIS248 4.2 51.6 1.0 C B:HIS248 4.2 53.6 1.0 ND1 B:HIS173 4.2 40.0 1.0 CD2 B:HIS125 4.3 42.4 1.0 CB B:ASP92 4.3 40.1 1.0 CG B:HIS173 4.4 39.8 1.0 CD2 B:HIS248 4.4 44.7 1.0 CB B:ASN124 4.5 33.0 1.0 N B:ASN124 4.6 36.0 1.0 N B:HIS248 4.6 45.3 1.0 CG B:ASP64 4.7 48.7 1.0 O B:HOH514 4.7 54.3 1.0 NE2 B:HIS66 4.8 51.9 1.0 O B:LEU205 4.9 41.0 1.0 OD1 B:ASP64 4.9 55.2 1.0 NE2 B:HIS125 4.9 47.8 1.0

Manganese binding site 4 out of 4 in the Inhibitor-3:PP1 Reconstituted Complex


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Inhibitor-3:PP1 Reconstituted Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Mn402 b:47.3 occ:1.00 OD2 B:ASP92 2.1 48.7 1.0 OD2 B:ASP64 2.2 47.4 1.0 NE2 B:HIS66 2.2 51.9 1.0 O B:HOH514 2.2 54.3 1.0 O B:HOH515 2.2 48.0 1.0 CE1 B:HIS66 3.0 45.1 1.0 MN B:MN401 3.0 40.6 1.0 CG B:ASP92 3.3 40.9 1.0 CG B:ASP64 3.3 48.7 1.0 CD2 B:HIS66 3.3 52.5 1.0 CB B:ASP92 3.8 40.1 1.0 O B:HOH512 4.0 48.7 1.0 CB B:ASP64 4.1 59.2 1.0 ND1 B:HIS66 4.2 38.8 1.0 OD1 B:ASP64 4.2 55.2 1.0 O B:HIS248 4.2 55.5 1.0 OD1 B:ASP92 4.3 37.3 1.0 CG B:HIS66 4.4 47.7 1.0 CD2 B:HIS125 4.4 42.4 1.0 NE2 B:HIS173 4.5 42.6 1.0 CA B:HIS248 4.5 44.0 1.0 C B:HIS248 4.5 53.6 1.0 CE1 B:HIS173 4.5 39.5 1.0 CE1 B:PHE267 4.6 56.8 1.0 NE2 B:HIS125 4.6 47.8 1.0 ND1 B:HIS248 4.7 53.0 1.0 OD1 B:ASN124 4.7 40.5 1.0 OH B:TYR272 4.8 69.4 1.0

G.Srivastava, M.S.Choy, R.Page, W.Peti. Inhibitor-3 Inhibits Protein Phosphatase 1 Via A Metal Binding Fuzzy Protein:Protein Interaction Nat Commun 2023.
ISSN: ESSN 2041-1723