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Chlorine in PDB 3e7a: Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Nodularin-R

Enzymatic activity of Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Nodularin-R

All present enzymatic activity of Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Nodularin-R:
3.1.3.16;

Protein crystallography data

The structure of Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Nodularin-R, PDB code: 3e7a was solved by M.S.Kelker, R.Page, W.Peti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.57 / 1.63
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.354, 77.274, 132.444, 90.00, 90.00, 90.00
R / Rfree (%) 14.3 / 16.9

Other elements in 3e7a:

The structure of Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Nodularin-R also contains other interesting chemical elements:

Iodine (I) 25 atoms
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 Toxin Nodularin-R (pdb code 3e7a). 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 Toxin Nodularin-R, PDB code: 3e7a:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3e7a

Go back to Chlorine Binding Sites List in 3e7a
Chlorine binding site 1 out of 4 in the Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Nodularin-R


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 Toxin Nodularin-R within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:36.2
occ:0.85
 O A:HOH720 2.9 24.0 1.0
NE A:ARG142 2.9 22.2 1.0
O A:HOH530 3.0 33.0 1.0
NH2 A:ARG142 3.5 22.4 1.0
CZ A:ARG142 3.6 22.1 1.0
CA A:GLU139 3.7 13.0 1.0
N A:GLU139 3.7 12.2 1.0
C A:ASP138 3.8 12.2 1.0
O A:ASP138 3.9 12.8 1.0
CD A:ARG142 3.9 16.3 1.0
O A:HOH508 3.9 31.4 1.0
CB A:ASP138 4.1 14.5 1.0
CB A:GLU139 4.3 15.7 1.0
CB A:ARG142 4.4 12.6 1.0
CA A:ASP138 4.6 13.1 1.0
CG A:ARG142 4.8 15.2 1.0
CG A:GLU139 4.8 18.4 1.0
O A:GLY135 4.9 13.2 1.0
O A:HOH468 4.9 23.9 1.0
NH1 A:ARG142 4.9 21.6 1.0
C A:GLU139 5.0 11.5 1.0

Chlorine binding site 2 out of 4 in 3e7a

Go back to Chlorine Binding Sites List in 3e7a
Chlorine binding site 2 out of 4 in the Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Nodularin-R


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 Toxin Nodularin-R within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:32.9
occ:1.00
 O A:HOH740 2.9 27.7 1.0
I A:IOD406 3.1 10.9 0.2
I A:IOD406 3.2 15.0 0.2
N A:LYS98 3.3 13.6 1.0
CB A:LYS98 3.7 16.6 1.0
CG A:GLN68 3.8 11.7 1.0
CG A:LYS98 3.9 21.3 1.0
CA A:GLN68 3.9 12.3 1.0
O A:GLY67 3.9 12.1 1.0
CA A:GLY97 4.0 12.7 1.0
CD A:LYS98 4.0 29.4 1.0
CA A:LYS98 4.1 15.0 1.0
C A:GLY97 4.1 12.2 1.0
O A:HOH612 4.2 49.2 1.0
CB A:GLN68 4.2 12.8 1.0
C A:GLY67 4.4 11.4 1.0
N A:GLN68 4.5 11.1 1.0
CD A:GLN68 4.6 12.2 1.0
N A:GLN99 4.7 14.3 1.0
CE A:LYS98 4.8 34.7 1.0
C A:LYS98 4.9 15.9 1.0
C A:GLN68 4.9 12.9 1.0

Chlorine binding site 3 out of 4 in 3e7a

Go back to Chlorine Binding Sites List in 3e7a
Chlorine binding site 3 out of 4 in the Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Nodularin-R


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 Toxin Nodularin-R within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:39.3
occ:1.00
 O A:HOH449 2.8 25.2 1.0
OD1 A:ASP203 2.9 17.4 1.0
N A:GLY199 3.0 17.6 1.0
O A:HOH761 3.1 34.3 1.0
O A:HOH543 3.4 31.4 1.0
CA A:GLN198 3.4 17.9 1.0
CG A:ASP203 3.6 15.2 1.0
CE2 A:PHE225 3.6 20.5 1.0
OD2 A:ASP203 3.7 16.4 1.0
C A:GLN198 3.7 16.6 1.0
CB A:GLN198 3.8 18.6 1.0
CA A:SER224 3.9 14.1 1.0
O A:GLY199 4.0 17.0 1.0
CA A:GLY199 4.1 17.0 1.0
SG A:CYS202 4.2 16.5 1.0
CD2 A:PHE225 4.3 19.6 1.0
N A:SER224 4.3 15.8 1.0
CZ A:PHE225 4.4 19.8 1.0
C A:GLY199 4.5 15.7 1.0
CB A:CYS202 4.5 13.7 1.0
O A:HOH557 4.5 47.3 1.0
CB A:SER224 4.6 14.6 1.0
N A:GLN198 4.6 17.5 1.0
OG A:SER224 4.7 14.7 1.0
O A:ASP197 4.7 17.9 1.0
N A:ASP203 4.9 13.6 1.0
C A:SER224 4.9 15.9 1.0
O A:GLN198 4.9 16.2 1.0
CB A:ASP203 5.0 13.5 1.0

Chlorine binding site 4 out of 4 in 3e7a

Go back to Chlorine Binding Sites List in 3e7a
Chlorine binding site 4 out of 4 in the Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Nodularin-R


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 Toxin Nodularin-R within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl409

b:35.9
occ:1.00
 O B:HOH641 3.3 42.9 1.0
CE B:LYS41 3.8 30.8 1.0
CA B:GLY37 3.9 11.9 1.0
CB B:LEU7 4.1 22.5 1.0
O B:HOH529 4.3 25.3 1.0
CG B:LYS41 4.4 21.3 1.0
N B:LEU7 4.5 26.5 1.0
CA B:LEU7 4.7 23.5 1.0
CD B:LYS41 4.7 25.5 1.0
CD1 B:LEU7 4.7 23.2 1.0
O B:GLY37 4.8 12.2 1.0
C B:GLY37 4.8 11.1 1.0
NZ B:LYS41 4.9 36.3 1.0
CG B:LEU7 4.9 22.6 1.0

Reference:

M.S.Kelker, R.Page, W.Peti. Crystal Structures of Protein Phosphatase-1 Bound to Nodularin-R and Tautomycin: A Novel Scaffold For Structure-Based Drug Design of Serine/Threonine Phosphatase Inhibitors J.Mol.Biol. V. 385 11 2009.
ISSN: ISSN 0022-2836
PubMed: 18992256
DOI: 10.1016/J.JMB.2008.10.053
Page generated: Sat Jul 20 18:41:31 2024

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