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Magnesium in PDB 3kkt: Crystal Structure of Human PDE4B with 5-[3-[(1S,2S,4R)- Bicyclo[2.2.1]Hept-2-Yloxy]-4-Methoxyp Henyl]Tetrahydro-2(1H)- Pyrimidinone Reveals Ordering of the C-Terminal Helix Residues 502- 509.

Enzymatic activity of Crystal Structure of Human PDE4B with 5-[3-[(1S,2S,4R)- Bicyclo[2.2.1]Hept-2-Yloxy]-4-Methoxyp Henyl]Tetrahydro-2(1H)- Pyrimidinone Reveals Ordering of the C-Terminal Helix Residues 502- 509.

All present enzymatic activity of Crystal Structure of Human PDE4B with 5-[3-[(1S,2S,4R)- Bicyclo[2.2.1]Hept-2-Yloxy]-4-Methoxyp Henyl]Tetrahydro-2(1H)- Pyrimidinone Reveals Ordering of the C-Terminal Helix Residues 502- 509.:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human PDE4B with 5-[3-[(1S,2S,4R)- Bicyclo[2.2.1]Hept-2-Yloxy]-4-Methoxyp Henyl]Tetrahydro-2(1H)- Pyrimidinone Reveals Ordering of the C-Terminal Helix Residues 502- 509., PDB code: 3kkt was solved by R.K.Y.Cheng, L.Crawley, J.Barker, M.Whittaker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 70.59 / 2.48
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 89.740, 89.740, 337.443, 90.00, 90.00, 120.00
R / Rfree (%) 23.5 / 29.5

Other elements in 3kkt:

The structure of Crystal Structure of Human PDE4B with 5-[3-[(1S,2S,4R)- Bicyclo[2.2.1]Hept-2-Yloxy]-4-Methoxyp Henyl]Tetrahydro-2(1H)- Pyrimidinone Reveals Ordering of the C-Terminal Helix Residues 502- 509. also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Human PDE4B with 5-[3-[(1S,2S,4R)- Bicyclo[2.2.1]Hept-2-Yloxy]-4-Methoxyp Henyl]Tetrahydro-2(1H)- Pyrimidinone Reveals Ordering of the C-Terminal Helix Residues 502- 509. (pdb code 3kkt). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Human PDE4B with 5-[3-[(1S,2S,4R)- Bicyclo[2.2.1]Hept-2-Yloxy]-4-Methoxyp Henyl]Tetrahydro-2(1H)- Pyrimidinone Reveals Ordering of the C-Terminal Helix Residues 502- 509., PDB code: 3kkt:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 3kkt

Go back to Magnesium Binding Sites List in 3kkt
Magnesium binding site 1 out of 2 in the Crystal Structure of Human PDE4B with 5-[3-[(1S,2S,4R)- Bicyclo[2.2.1]Hept-2-Yloxy]-4-Methoxyp Henyl]Tetrahydro-2(1H)- Pyrimidinone Reveals Ordering of the C-Terminal Helix Residues 502- 509.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Human PDE4B with 5-[3-[(1S,2S,4R)- Bicyclo[2.2.1]Hept-2-Yloxy]-4-Methoxyp Henyl]Tetrahydro-2(1H)- Pyrimidinone Reveals Ordering of the C-Terminal Helix Residues 502- 509. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg529

b:71.0
occ:1.00
O A:HOH8 1.7 36.3 1.0
O A:HOH531 1.9 23.1 1.0
O A:HOH58 2.6 31.4 1.0
O A:HOH7 2.8 29.5 1.0
O A:HOH530 2.9 17.7 1.0
OD1 A:ASP275 3.1 28.8 1.0
O A:HOH6 3.2 25.5 1.0
O3 A:0CP2 3.3 36.8 1.0
ZN A:ZN1 3.5 31.2 1.0
OD2 A:ASP275 3.6 27.4 1.0
CG A:ASP275 3.7 27.8 1.0
OD1 A:ASP392 4.0 34.1 1.0
NE2 A:HIS234 4.2 23.3 1.0
C17 A:0CP2 4.2 36.3 1.0
O A:THR345 4.4 35.7 1.0
OE2 A:GLU304 4.5 32.0 1.0
OG1 A:THR345 4.5 34.8 1.0
N1 A:0CP2 4.5 35.8 1.0
CD2 A:HIS234 4.7 23.9 1.0
CD2 A:HIS274 4.7 27.2 1.0
OD2 A:ASP392 4.8 33.0 1.0
CG A:ASP392 4.9 34.1 1.0
O A:HOH59 4.9 40.6 1.0
NE2 A:HIS274 4.9 27.8 1.0
CB A:THR345 5.0 35.0 1.0

Magnesium binding site 2 out of 2 in 3kkt

Go back to Magnesium Binding Sites List in 3kkt
Magnesium binding site 2 out of 2 in the Crystal Structure of Human PDE4B with 5-[3-[(1S,2S,4R)- Bicyclo[2.2.1]Hept-2-Yloxy]-4-Methoxyp Henyl]Tetrahydro-2(1H)- Pyrimidinone Reveals Ordering of the C-Terminal Helix Residues 502- 509.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Human PDE4B with 5-[3-[(1S,2S,4R)- Bicyclo[2.2.1]Hept-2-Yloxy]-4-Methoxyp Henyl]Tetrahydro-2(1H)- Pyrimidinone Reveals Ordering of the C-Terminal Helix Residues 502- 509. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg530

b:53.6
occ:1.00
O B:HOH13 2.2 21.5 1.0
OD1 B:ASP275 2.2 25.2 1.0
O B:HOH12 2.3 26.2 1.0
O B:HOH27 2.5 50.9 1.0
O B:HOH14 2.6 30.8 1.0
CG B:ASP275 3.3 24.4 1.0
OD2 B:ASP275 3.7 24.7 1.0
OE2 B:GLU304 3.8 25.8 1.0
O B:HIS274 3.9 23.5 1.0
NE2 B:HIS307 3.9 22.2 1.0
ZN B:ZN2 4.0 31.2 1.0
O B:HOH15 4.0 45.3 1.0
OG1 B:THR345 4.1 30.4 1.0
CD2 B:HIS307 4.1 21.1 1.0
O B:HOH11 4.3 19.2 1.0
CD2 B:HIS274 4.5 20.9 1.0
CG B:GLU304 4.6 24.2 1.0
O3 B:0CP1 4.6 39.1 1.0
CD2 B:HIS278 4.6 24.1 1.0
CD B:GLU304 4.6 25.1 1.0
CB B:ASP275 4.6 24.3 1.0
CB B:THR345 4.7 30.4 1.0
O B:THR345 4.7 30.6 1.0
CA B:ASP275 4.9 24.1 1.0
C B:HIS274 4.9 23.5 1.0
NE2 B:HIS278 4.9 23.7 1.0
OD1 B:ASP392 4.9 32.2 1.0
NE2 B:HIS234 5.0 26.4 1.0

Reference:

R.K.Y.Cheng, L.Crawley, J.Barker, M.Whittaker. Crystal Structure of Human PDE4B with 5-[3-[(1S,2S,4R)-Bicyclo[2.2.1]Hept-2-Yloxy]-4-Methoxyp Henyl]Tetrahydro-2(1H)-Pyrimidinone Reveals Ordering of the C-Terminal Helix Residues 502-509. To Be Published.
Page generated: Wed Aug 14 18:10:18 2024

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