Zinc in PDB 8dwl: Inhibitor-3:PP1 Coexpressed Complex

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

The structure of Inhibitor-3:PP1 Coexpressed Complex, PDB code: 8dwl 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)	38.92 / 2.00
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	90.343, 90.343, 196.332, 90, 90, 90
R / Rfree (%)	21.3 / 23.7

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

Zinc binding site 1 out of 4 in the Inhibitor-3:PP1 Coexpressed Complex


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Inhibitor-3:PP1 Coexpressed Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn401 b:46.6 occ:0.91 OD2 C:ASP64 2.0 40.3 1.0 NE2 C:HIS66 2.1 37.7 1.0 OD2 C:ASP92 2.1 37.5 1.0 O C:HOH532 2.1 38.9 1.0 O C:HOH553 2.2 41.3 1.0 CE1 C:HIS66 2.9 34.5 1.0 CG C:ASP92 3.1 31.6 1.0 ZN C:ZN402 3.1 36.4 1.0 CG C:ASP64 3.1 40.6 1.0 CD2 C:HIS66 3.1 38.8 1.0 CB C:ASP92 3.5 30.7 1.0 CB C:ASP64 3.9 41.0 1.0 O C:HOH548 4.0 40.3 1.0 OD1 C:ASP64 4.0 37.3 1.0 ND1 C:HIS66 4.1 37.9 1.0 OD1 C:ASP92 4.1 33.7 1.0 O C:HIS248 4.2 41.6 1.0 CG C:HIS66 4.2 45.1 1.0 NE2 C:HIS173 4.3 29.9 1.0 CE1 C:HIS173 4.3 38.0 1.0 CD2 C:HIS125 4.3 34.2 1.0 NE2 C:HIS125 4.5 32.9 1.0 CA C:HIS248 4.5 31.6 1.0 OH C:TYR272 4.5 55.6 1.0 OD1 C:ASN124 4.5 32.9 1.0 C C:HIS248 4.6 46.4 1.0 CE1 C:PHE267 4.6 38.4 1.0 ND1 C:HIS248 4.7 36.4 1.0 CA C:ASP92 5.0 35.8 1.0

Zinc binding site 2 out of 4 in the Inhibitor-3:PP1 Coexpressed Complex


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Inhibitor-3:PP1 Coexpressed Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn402 b:36.4 occ:1.00 NE2 C:HIS173 2.0 29.9 1.0 OD1 C:ASN124 2.0 32.9 1.0 O C:HOH532 2.1 38.9 1.0 ND1 C:HIS248 2.1 36.4 1.0 OD2 C:ASP92 2.1 37.5 1.0 CE1 C:HIS248 2.9 34.1 1.0 CE1 C:HIS173 3.0 38.0 1.0 CD2 C:HIS173 3.0 33.2 1.0 CG C:ASN124 3.1 30.8 1.0 CG C:ASP92 3.1 31.6 1.0 ZN C:ZN401 3.1 46.6 0.9 CG C:HIS248 3.2 34.5 1.0 CA C:HIS248 3.4 31.6 1.0 OD1 C:ASP92 3.5 33.7 1.0 O C:HOH548 3.6 40.3 1.0 ND2 C:ASN124 3.6 28.7 1.0 CB C:HIS248 3.6 37.1 1.0 O C:HIS248 3.8 41.6 1.0 OD2 C:ASP64 3.9 40.3 1.0 NE2 C:HIS248 4.1 40.5 1.0 ND1 C:HIS173 4.1 29.4 1.0 C C:HIS248 4.1 46.4 1.0 CG C:HIS173 4.2 31.1 1.0 CD2 C:HIS248 4.2 33.7 1.0 CD2 C:HIS125 4.4 34.2 1.0 CB C:ASN124 4.4 30.1 1.0 CB C:ASP92 4.4 30.7 1.0 N C:ASN124 4.4 34.8 1.0 N C:HIS248 4.5 34.6 1.0 O C:LEU205 4.6 36.7 1.0 O C:HOH553 4.7 41.3 1.0 CG C:ASP64 4.8 40.6 1.0 OD1 C:ASP64 4.9 37.3 1.0 CA C:ASN124 5.0 34.1 1.0 NE2 C:HIS125 5.0 32.9 1.0 NE2 C:HIS66 5.0 37.7 1.0

Zinc binding site 3 out of 4 in the Inhibitor-3:PP1 Coexpressed Complex


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Inhibitor-3:PP1 Coexpressed Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn403 b:46.8 occ:0.89 OD2 A:ASP64 2.0 39.0 1.0 OD2 A:ASP92 2.1 43.8 1.0 NE2 A:HIS66 2.1 32.9 1.0 O A:HOH519 2.2 33.8 1.0 O A:HOH546 2.2 47.1 1.0 CE1 A:HIS66 3.0 28.7 1.0 CG A:ASP92 3.1 31.1 1.0 CG A:ASP64 3.1 33.0 1.0 CD2 A:HIS66 3.2 32.3 1.0 ZN A:ZN404 3.2 38.0 1.0 CB A:ASP92 3.5 33.1 1.0 O A:HOH548 3.9 41.9 1.0 CB A:ASP64 3.9 39.7 1.0 OD1 A:ASP64 4.0 38.5 1.0 O B:HOH102 4.0 56.2 1.0 ND1 A:HIS66 4.1 33.7 1.0 CD2 A:HIS125 4.1 37.3 1.0 OD1 A:ASP92 4.2 36.4 1.0 CG A:HIS66 4.3 32.0 1.0 NE2 A:HIS173 4.3 27.8 1.0 CE1 A:HIS173 4.3 35.7 1.0 O A:HIS248 4.3 44.3 1.0 NE2 A:HIS125 4.4 34.7 1.0 CA A:HIS248 4.5 32.0 1.0 OD1 A:ASN124 4.6 32.2 1.0 CE1 A:PHE267 4.6 36.7 1.0 C A:HIS248 4.6 44.6 1.0 ND1 A:HIS248 4.8 40.3 1.0 OH A:TYR272 4.8 59.0 1.0 CA A:ASP92 5.0 30.8 1.0

Zinc binding site 4 out of 4 in the Inhibitor-3:PP1 Coexpressed Complex


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Inhibitor-3:PP1 Coexpressed Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn404 b:38.0 occ:1.00 O A:HOH519 1.9 33.8 1.0 OD1 A:ASN124 2.0 32.2 1.0 NE2 A:HIS173 2.0 27.8 1.0 ND1 A:HIS248 2.1 40.3 1.0 OD2 A:ASP92 2.1 43.8 1.0 CE1 A:HIS248 2.9 32.1 1.0 CE1 A:HIS173 3.0 35.7 1.0 CD2 A:HIS173 3.0 39.6 1.0 CG A:ASN124 3.1 31.9 1.0 CG A:ASP92 3.1 31.1 1.0 ZN A:ZN403 3.2 46.8 0.9 CG A:HIS248 3.2 38.7 1.0 OD1 A:ASP92 3.5 36.4 1.0 O A:HOH548 3.5 41.9 1.0 CA A:HIS248 3.5 32.0 1.0 ND2 A:ASN124 3.6 36.9 1.0 CB A:HIS248 3.7 35.0 1.0 O A:HIS248 3.9 44.3 1.0 OD2 A:ASP64 3.9 39.0 1.0 NE2 A:HIS248 4.1 40.3 1.0 ND1 A:HIS173 4.1 30.2 1.0 CG A:HIS173 4.2 31.9 1.0 C A:HIS248 4.2 44.6 1.0 CD2 A:HIS248 4.3 37.3 1.0 CB A:ASN124 4.3 30.8 1.0 CD2 A:HIS125 4.3 37.3 1.0 CB A:ASP92 4.4 33.1 1.0 N A:ASN124 4.4 33.0 1.0 O A:LEU205 4.6 35.0 1.0 N A:HIS248 4.6 33.4 1.0 O B:HOH102 4.6 56.2 1.0 CG A:ASP64 4.8 33.0 1.0 O A:HOH546 4.8 47.1 1.0 OD1 A:ASP64 4.8 38.5 1.0 CA A:ASN124 4.9 34.0 1.0 NE2 A:HIS125 4.9 34.7 1.0 NE2 A:HIS66 5.0 32.9 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