Chlorine in PDB 6obp: Reconstituted PP1 Holoenzyme

All present enzymatic activity of Reconstituted PP1 Holoenzyme:
3.1.3.16;

The structure of Reconstituted PP1 Holoenzyme, PDB code: 6obp was solved by M.S.Choy, T.M.Moon, J.A.Bray, T.L.Archuleta, W.Shi, W.Peti, R.Page, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.73 / 2.70
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	132.309, 69.703, 81.000, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 25.8

The structure of Reconstituted PP1 Holoenzyme also contains other interesting chemical elements:

Manganese

(Mn)

1 atom

The binding sites of Chlorine atom in the Reconstituted PP1 Holoenzyme (pdb code 6obp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Reconstituted PP1 Holoenzyme, PDB code: 6obp:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Reconstituted PP1 Holoenzyme


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Reconstituted PP1 Holoenzyme within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:97.0 occ:1.00 OD1 A:ASN117 3.0 66.2 1.0 N A:GLU116 3.0 68.3 1.0 C A:TYR114 3.3 62.4 1.0 N A:PRO115 3.3 57.1 1.0 N A:ASN117 3.4 65.8 1.0 CA A:TYR114 3.4 57.8 1.0 CD A:PRO115 3.4 54.3 1.0 CA A:GLU116 3.6 66.9 1.0 CB A:GLU116 3.6 67.9 1.0 C A:GLU116 3.8 55.2 1.0 CG A:ASN117 3.9 64.9 1.0 CB A:TYR114 3.9 52.8 1.0 O A:TYR114 3.9 56.0 1.0 C A:PRO115 4.0 60.0 1.0 CB A:ASN117 4.1 52.9 1.0 OE2 A:GLU116 4.1 0.5 1.0 CG A:PRO115 4.1 61.2 1.0 CA A:PRO115 4.2 59.5 1.0 CA A:ASN117 4.4 46.8 1.0 CD A:GLU116 4.6 0.2 1.0 CG A:GLU116 4.7 69.4 1.0 N A:TYR114 4.7 53.6 1.0 O A:LYS113 4.8 68.5 1.0 O A:GLU116 4.8 68.8 1.0 CB A:PRO115 4.8 60.8 1.0 CD1 A:TYR114 4.9 51.6 1.0 CG A:TYR114 4.9 49.6 1.0

Chlorine binding site 2 out of 3 in the Reconstituted PP1 Holoenzyme


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Reconstituted PP1 Holoenzyme within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:95.8 occ:1.00 O A:LEU40 3.1 76.4 1.0 NH1 A:ARG43 3.3 49.3 1.0 CD A:ARG43 3.4 57.5 1.0 CG A:GLU44 3.5 94.3 1.0 CB A:ARG43 3.7 50.5 1.0 CG A:ARG43 3.8 73.5 1.0 CG2 C:THR356 3.8 60.6 1.0 C A:LEU40 3.9 56.8 1.0 CA A:LEU40 4.0 56.9 1.0 OE2 A:GLU44 4.1 0.8 1.0 N A:GLU44 4.1 57.0 1.0 CZ A:ARG43 4.2 60.3 1.0 NE A:ARG43 4.3 72.4 1.0 CD2 A:LEU40 4.3 59.5 1.0 CD A:GLU44 4.3 0.8 1.0 CB A:LEU40 4.3 58.0 1.0 C A:ARG43 4.5 58.9 1.0 CB A:GLU44 4.7 56.8 1.0 CA A:ARG43 4.7 38.0 1.0 CA A:GLU44 4.7 55.9 1.0 CG A:LEU40 5.0 69.0 1.0

Chlorine binding site 3 out of 3 in the Reconstituted PP1 Holoenzyme


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Reconstituted PP1 Holoenzyme within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:95.3 occ:1.00 ND1 A:HIS239 3.4 63.2 1.0 CE1 A:HIS239 3.9 77.6 1.0 N A:MET183 3.9 69.3 1.0 CG A:MET183 4.0 68.8 1.0 OG A:SER182 4.1 86.4 1.0 CB A:MET183 4.3 68.0 1.0 CA A:SER182 4.5 79.7 1.0 CG A:HIS239 4.6 71.5 1.0 C A:SER182 4.7 82.8 1.0 CA A:MET183 4.7 59.5 1.0 CB A:SER182 4.8 75.3 1.0

M.S.Choy, T.M.Moon, R.Ravindran, J.A.Bray, L.C.Robinson, T.L.Archuleta, W.Shi, W.Peti, K.Tatchell, R.Page. SDS22 Selectively Recognizes and Traps Metal-Deficient Inactive PP1. Proc.Natl.Acad.Sci.Usa V. 116 20472 2019.
ISSN: ESSN 1091-6490
PubMed: 31548429
DOI: 10.1073/PNAS.1908718116