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Manganese in PDB 3e7b: Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Inhibitor Tautomycin

Enzymatic activity of Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Inhibitor Tautomycin

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

Protein crystallography data

The structure of Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Inhibitor Tautomycin, PDB code: 3e7b 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) 19.63 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.760, 78.519, 130.764, 90.00, 90.00, 90.00
R / Rfree (%) 15.3 / 17.5

Other elements in 3e7b:

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

Chlorine (Cl) 1 atom
Sodium (Na) 1 atom

Manganese Binding Sites:

The binding sites of Manganese atom in the Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Inhibitor Tautomycin (pdb code 3e7b). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 4 binding sites of Manganese where determined in the Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Inhibitor Tautomycin, PDB code: 3e7b:
Jump to Manganese binding site number: 1; 2; 3; 4;

Manganese binding site 1 out of 4 in 3e7b

Go back to Manganese Binding Sites List in 3e7b
Manganese binding site 1 out of 4 in the Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Inhibitor Tautomycin


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Inhibitor Tautomycin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn400

b:19.1
occ:1.00
 OD2 A:ASP64 2.1 19.3 1.0
O A:HOH752 2.1 22.8 1.0
O A:HOH759 2.2 19.6 1.0
OD2 A:ASP92 2.2 18.3 1.0
NE2 A:HIS66 2.2 18.3 1.0
CE1 A:HIS66 3.2 21.3 1.0
CG A:ASP64 3.2 22.8 1.0
CG A:ASP92 3.2 18.1 1.0
CD2 A:HIS66 3.2 18.0 1.0
MN A:MN401 3.3 19.0 1.0
CB A:ASP92 3.6 18.2 1.0
CB A:ASP64 4.0 19.1 1.0
O A:HOH540 4.0 24.1 1.0
OD1 A:ASP64 4.1 20.9 1.0
O A:HIS248 4.1 22.9 1.0
O9 A:E7B500 4.1 24.4 1.0
CD2 A:HIS125 4.2 20.3 1.0
ND1 A:HIS66 4.3 19.1 1.0
OD1 A:ASP92 4.3 17.5 1.0
CE2 A:PHE267 4.3 18.9 1.0
CG A:HIS66 4.4 17.9 1.0
CA A:HIS248 4.4 21.4 1.0
OH A:TYR272 4.5 20.2 1.0
NE2 A:HIS125 4.5 16.3 1.0
C A:HIS248 4.5 22.5 1.0
NE2 A:HIS173 4.5 16.0 1.0
CE1 A:HIS173 4.6 20.0 1.0
OD1 A:ASN124 4.7 18.7 1.0
C7' A:E7B500 4.8 31.2 1.0
ND1 A:HIS248 4.9 21.3 1.0
CZ A:PHE267 5.0 23.6 1.0

Manganese binding site 2 out of 4 in 3e7b

Go back to Manganese Binding Sites List in 3e7b
Manganese binding site 2 out of 4 in the Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Inhibitor Tautomycin


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Inhibitor Tautomycin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn401

b:19.0
occ:1.00
 O A:HOH759 1.7 19.6 1.0
OD1 A:ASN124 2.1 18.7 1.0
NE2 A:HIS173 2.2 16.0 1.0
ND1 A:HIS248 2.2 21.3 1.0
OD2 A:ASP92 2.3 18.3 1.0
CE1 A:HIS248 3.1 23.4 1.0
CG A:ASN124 3.1 16.7 1.0
CG A:ASP92 3.2 18.1 1.0
CE1 A:HIS173 3.2 20.0 1.0
CD2 A:HIS173 3.2 20.0 1.0
MN A:MN400 3.3 19.1 1.0
CG A:HIS248 3.3 22.2 1.0
OD1 A:ASP92 3.5 17.5 1.0
CA A:HIS248 3.6 21.4 1.0
O A:HOH540 3.7 24.1 1.0
ND2 A:ASN124 3.7 18.4 1.0
CB A:HIS248 3.8 21.5 1.0
O A:HIS248 4.1 22.9 1.0
OD2 A:ASP64 4.1 19.3 1.0
CD2 A:HIS125 4.2 20.3 1.0
NE2 A:HIS248 4.3 20.2 1.0
ND1 A:HIS173 4.3 19.6 1.0
N A:ASN124 4.3 18.2 1.0
CB A:ASN124 4.3 18.0 1.0
CG A:HIS173 4.3 15.8 1.0
C A:HIS248 4.4 22.5 1.0
CD2 A:HIS248 4.4 20.9 1.0
CB A:ASP92 4.4 18.2 1.0
O A:LEU205 4.6 24.3 1.0
N A:HIS248 4.7 22.4 1.0
O A:HOH752 4.8 22.8 1.0
CA A:ASN124 4.8 18.1 1.0
CG A:ASP64 4.9 22.8 1.0
NE2 A:HIS125 4.9 16.3 1.0
OD1 A:ASP64 4.9 20.9 1.0
O9 A:E7B500 4.9 24.4 1.0

Manganese binding site 3 out of 4 in 3e7b

Go back to Manganese Binding Sites List in 3e7b
Manganese binding site 3 out of 4 in the Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Inhibitor Tautomycin


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Inhibitor Tautomycin within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mn400

b:23.3
occ:0.85
 O B:HOH699 1.9 27.3 1.0
OD2 B:ASP92 2.1 21.0 1.0
OD2 B:ASP64 2.1 22.2 1.0
NE2 B:HIS66 2.3 22.5 1.0
O B:HOH700 2.3 15.3 1.0
CG B:ASP92 3.2 23.3 1.0
CG B:ASP64 3.2 23.8 1.0
CD2 B:HIS66 3.2 22.7 1.0
MN B:MN401 3.3 23.1 0.9
CE1 B:HIS66 3.3 22.7 1.0
CB B:ASP92 3.6 24.5 1.0
O B:HOH527 3.9 22.9 1.0
CB B:ASP64 3.9 24.0 1.0
OD1 B:ASP64 4.1 23.9 1.0
O B:HIS248 4.1 27.0 1.0
O9 B:E7B500 4.1 25.0 0.8
OD1 B:ASP92 4.3 21.8 1.0
CD2 B:HIS125 4.3 23.1 1.0
CE2 B:PHE267 4.4 25.8 1.0
NE2 B:HIS173 4.4 24.2 1.0
ND1 B:HIS66 4.4 19.6 1.0
OH B:TYR272 4.4 29.9 1.0
CG B:HIS66 4.4 23.8 1.0
CA B:HIS248 4.4 26.7 1.0
CE1 B:HIS173 4.5 22.8 1.0
C B:HIS248 4.6 27.7 1.0
NE2 B:HIS125 4.6 23.6 1.0
OD1 B:ASN124 4.7 20.3 1.0
C7' B:E7B500 4.7 33.6 0.8
ND1 B:HIS248 4.9 24.1 1.0
O14 B:E7B500 5.0 26.6 0.8

Manganese binding site 4 out of 4 in 3e7b

Go back to Manganese Binding Sites List in 3e7b
Manganese binding site 4 out of 4 in the Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Inhibitor Tautomycin


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Crystal Structure of Protein Phosphatase-1 Bound to the Natural Toxin Inhibitor Tautomycin within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mn401

b:23.1
occ:0.90
 O B:HOH700 1.6 15.3 1.0
NE2 B:HIS173 2.1 24.2 1.0
OD1 B:ASN124 2.1 20.3 1.0
ND1 B:HIS248 2.2 24.1 1.0
OD2 B:ASP92 2.3 21.0 1.0
CD2 B:HIS173 3.0 25.2 1.0
CE1 B:HIS173 3.1 22.8 1.0
CE1 B:HIS248 3.1 28.4 1.0
CG B:ASP92 3.1 23.3 1.0
CG B:ASN124 3.2 24.0 1.0
MN B:MN400 3.3 23.3 0.8
CG B:HIS248 3.3 25.1 1.0
OD1 B:ASP92 3.5 21.8 1.0
O B:HOH527 3.6 22.9 1.0
CA B:HIS248 3.6 26.7 1.0
CB B:HIS248 3.7 26.1 1.0
ND2 B:ASN124 3.8 21.3 1.0
O B:HIS248 4.1 27.0 1.0
OD2 B:ASP64 4.1 22.2 1.0
CG B:HIS173 4.2 22.0 1.0
ND1 B:HIS173 4.2 26.2 1.0
NE2 B:HIS248 4.3 24.0 1.0
N B:ASN124 4.3 22.7 1.0
C B:HIS248 4.4 27.7 1.0
CD2 B:HIS248 4.4 26.4 1.0
CD2 B:HIS125 4.4 23.1 1.0
CB B:ASP92 4.4 24.5 1.0
CB B:ASN124 4.4 22.1 1.0
O B:LEU205 4.5 25.0 1.0
N B:HIS248 4.6 26.2 1.0
O B:HOH699 4.7 27.3 1.0
CG B:ASP64 4.9 23.8 1.0
CA B:ASN124 4.9 22.4 1.0
O9 B:E7B500 4.9 25.0 0.8
OD1 B:ASP64 4.9 23.9 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 Oct 5 16:09:19 2024

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