Chlorine in PDB 6alz: Crystal Structure of Protein Phosphatase 1 Bound to the Natural Inhibitor Tautomycetin

Enzymatic activity of Crystal Structure of Protein Phosphatase 1 Bound to the Natural Inhibitor Tautomycetin

All present enzymatic activity of Crystal Structure of Protein Phosphatase 1 Bound to the Natural Inhibitor Tautomycetin:
3.1.3.16;

Protein crystallography data

The structure of Crystal Structure of Protein Phosphatase 1 Bound to the Natural Inhibitor Tautomycetin, PDB code: 6alz was solved by M.S.Choy, W.Peti, R.Page, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.82 / 2.21
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.199, 78.855, 133.779, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 21.6

Other elements in 6alz:

The structure of Crystal Structure of Protein Phosphatase 1 Bound to the Natural Inhibitor Tautomycetin also contains other interesting chemical elements:

Manganese (Mn) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Protein Phosphatase 1 Bound to the Natural Inhibitor Tautomycetin (pdb code 6alz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Protein Phosphatase 1 Bound to the Natural Inhibitor Tautomycetin, PDB code: 6alz:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6alz

Go back to Chlorine Binding Sites List in 6alz
Chlorine binding site 1 out of 4 in the Crystal Structure of Protein Phosphatase 1 Bound to the Natural Inhibitor Tautomycetin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Protein Phosphatase 1 Bound to the Natural Inhibitor Tautomycetin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:53.5
occ:1.00
 N A:GLY215 2.9 52.5 1.0
N A:GLU230 3.3 40.9 1.0
CA A:GLY228 3.4 42.7 1.0
CB A:GLU230 3.4 44.9 1.0
C A:GLY228 3.5 44.4 1.0
N A:VAL231 3.6 40.5 1.0
CG2 A:VAL231 3.6 45.9 1.0
CA A:GLY215 3.8 48.1 1.0
N A:ALA229 3.8 41.1 1.0
CA A:GLU230 3.8 42.1 1.0
CA A:GLN214 3.8 57.5 1.0
C A:GLN214 3.8 57.0 1.0
N A:GLY228 3.9 42.4 1.0
O A:VAL213 3.9 57.4 1.0
O A:GLY228 4.0 42.6 1.0
C A:GLU230 4.1 44.2 1.0
C A:ALA229 4.4 42.1 1.0
O A:GLY215 4.4 46.8 1.0
CB A:VAL231 4.6 43.5 1.0
C A:GLY215 4.6 53.1 1.0
CA A:VAL231 4.6 38.6 1.0
CG A:GLU230 4.7 50.4 1.0
CA A:ALA229 4.7 41.0 1.0
CB A:GLN214 4.7 58.4 1.0
C A:VAL213 4.7 55.4 1.0
N A:GLN214 4.7 58.8 1.0
CG A:GLN214 4.8 68.8 1.0
O A:HOH554 4.9 51.3 1.0

Chlorine binding site 2 out of 4 in 6alz

Go back to Chlorine Binding Sites List in 6alz
Chlorine binding site 2 out of 4 in the Crystal Structure of Protein Phosphatase 1 Bound to the Natural Inhibitor Tautomycetin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Protein Phosphatase 1 Bound to the Natural Inhibitor Tautomycetin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:50.0
occ:1.00
 O A:HOH664 2.9 40.6 1.0
N B:PHE257 3.0 37.0 1.0
NZ A:LYS297 3.1 35.5 1.0
CE A:LYS297 3.4 42.5 1.0
CD A:LYS297 3.6 42.8 1.0
CA B:GLU256 3.8 39.3 1.0
CB B:PHE257 3.8 40.0 1.0
C B:GLU256 3.9 40.7 1.0
CA B:PHE257 3.9 38.1 1.0
CD2 B:PHE257 4.1 40.0 1.0
CG B:GLU256 4.2 42.1 1.0
O B:PHE257 4.2 44.3 1.0
CG B:PHE257 4.4 37.9 1.0
C B:PHE257 4.5 40.2 1.0
CB B:GLU256 4.6 40.6 1.0
O B:TYR255 4.7 39.3 1.0
CG A:LYS297 4.7 41.5 1.0
O A:HOH596 4.8 51.6 1.0
CE2 B:TYR255 4.8 36.9 1.0
N B:GLU256 4.8 39.2 1.0

Chlorine binding site 3 out of 4 in 6alz

Go back to Chlorine Binding Sites List in 6alz
Chlorine binding site 3 out of 4 in the Crystal Structure of Protein Phosphatase 1 Bound to the Natural Inhibitor Tautomycetin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Protein Phosphatase 1 Bound to the Natural Inhibitor Tautomycetin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:48.9
occ:1.00
 O B:HOH512 3.1 37.1 1.0
O B:HOH572 3.2 47.6 1.0
N A:ILE295 3.2 31.4 1.0
CA A:GLN294 3.6 33.9 1.0
O A:ILE295 3.8 34.5 1.0
CE2 B:PHE293 3.8 33.5 1.0
NH1 B:ARG261 3.9 52.4 1.0
CB A:GLN294 3.9 29.1 1.0
C A:GLN294 3.9 34.6 1.0
CD2 A:TYR78 4.0 50.6 1.0
CD2 B:PHE293 4.0 32.8 1.0
CE2 A:TYR78 4.1 50.5 1.0
CE2 B:PHE257 4.2 40.1 1.0
CA A:ILE295 4.3 33.6 1.0
C A:ILE295 4.5 32.3 1.0
CG A:GLN294 4.5 34.8 1.0
OH B:TYR255 4.5 40.4 1.0
CE2 B:TYR255 4.6 36.9 1.0
CB A:ILE295 4.7 32.2 1.0
O A:PHE293 4.7 27.4 1.0
CZ B:PHE257 4.8 37.5 1.0
CZ B:TYR255 4.9 34.9 1.0
N A:GLN294 4.9 28.2 1.0
O B:CYS291 4.9 32.9 1.0
O A:HOH596 4.9 51.6 1.0

Chlorine binding site 4 out of 4 in 6alz

Go back to Chlorine Binding Sites List in 6alz
Chlorine binding site 4 out of 4 in the Crystal Structure of Protein Phosphatase 1 Bound to the Natural Inhibitor Tautomycetin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Protein Phosphatase 1 Bound to the Natural Inhibitor Tautomycetin within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:64.4
occ:1.00
 N B:GLU230 3.1 61.5 1.0
N B:GLY215 3.2 63.0 1.0
CA B:GLY228 3.4 57.2 1.0
C B:GLY228 3.4 55.5 1.0
CB B:GLU230 3.4 63.2 1.0
CG2 B:VAL231 3.5 51.0 1.0
N B:ALA229 3.5 53.3 1.0
N B:VAL231 3.5 57.7 1.0
CA B:GLU230 3.7 62.3 1.0
O B:GLY228 3.9 54.9 1.0
N B:GLY228 4.0 57.1 1.0
CG B:GLU230 4.0 68.5 1.0
CA B:GLY215 4.0 59.6 1.0
CA B:GLN214 4.0 63.2 1.0
C B:GLU230 4.0 58.7 1.0
C B:GLN214 4.1 64.4 1.0
C B:ALA229 4.1 58.8 1.0
O B:VAL213 4.3 66.6 1.0
CA B:ALA229 4.4 53.2 1.0
O B:GLY215 4.5 59.9 1.0
CB B:VAL231 4.6 57.0 1.0
CA B:VAL231 4.6 55.5 1.0
C B:GLY215 4.7 63.9 1.0
CB B:GLN214 4.9 64.0 1.0

Reference:

M.S.Choy, M.Swingle, B.D'arcy, K.Abney, S.F.Rusin, A.N.Kettenbach, R.Page, R.E.Honkanen, W.Peti. PP1:Tautomycetin Complex Reveals A Path Toward the Development of PP1-Specific Inhibitors. J. Am. Chem. Soc. V. 139 17703 2017.
ISSN: ESSN 1520-5126
PubMed: 29156132
DOI: 10.1021/JACS.7B09368
Page generated: Sat Dec 12 12:43:56 2020

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