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Zinc 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:

Magnesium (Mg) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc 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 Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 3kkt

Go back to Zinc Binding Sites List in 3kkt
Zinc 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 Zinc with other atoms in the Zn 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:Zn1

b:31.2
occ:1.00
O A:HOH531 2.1 23.1 1.0
O A:HOH530 2.2 17.7 1.0
OD2 A:ASP275 2.2 27.4 1.0
NE2 A:HIS274 2.3 27.8 1.0
OD2 A:ASP392 2.3 33.0 1.0
NE2 A:HIS238 2.4 30.6 1.0
CD2 A:HIS274 3.1 27.2 1.0
CG A:ASP392 3.1 34.1 1.0
CG A:ASP275 3.2 27.8 1.0
OD1 A:ASP392 3.2 34.1 1.0
CE1 A:HIS238 3.2 30.8 1.0
CE1 A:HIS274 3.3 27.9 1.0
CD2 A:HIS238 3.4 30.1 1.0
MG A:MG529 3.5 71.0 1.0
OD1 A:ASP275 3.7 28.8 1.0
O A:HOH8 3.8 36.3 1.0
O A:HOH5 4.0 29.2 1.0
CG A:HIS274 4.3 27.6 1.0
CB A:ASP275 4.3 27.3 1.0
ND1 A:HIS274 4.3 27.6 1.0
CD2 A:HIS234 4.4 23.9 1.0
O A:HOH7 4.4 29.5 1.0
ND1 A:HIS238 4.4 30.7 1.0
NE2 A:HIS234 4.4 23.3 1.0
CB A:ASP392 4.5 34.4 1.0
CG A:HIS238 4.5 30.3 1.0
CG2 A:VAL242 4.8 33.4 1.0

Zinc binding site 2 out of 2 in 3kkt

Go back to Zinc Binding Sites List in 3kkt
Zinc 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 Zinc with other atoms in the Zn 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:Zn2

b:31.2
occ:1.00
O B:HOH11 2.1 19.2 1.0
OD2 B:ASP392 2.1 31.9 1.0
OD2 B:ASP275 2.1 24.7 1.0
O B:HOH12 2.3 26.2 1.0
NE2 B:HIS238 2.4 22.3 1.0
NE2 B:HIS274 2.4 20.2 1.0
CG B:ASP392 3.0 31.6 1.0
CD2 B:HIS274 3.1 20.9 1.0
CG B:ASP275 3.2 24.4 1.0
OD1 B:ASP392 3.2 32.2 1.0
CE1 B:HIS238 3.3 22.0 1.0
CD2 B:HIS238 3.3 23.6 1.0
CE1 B:HIS274 3.5 20.8 1.0
OD1 B:ASP275 3.6 25.2 1.0
O B:HOH27 3.7 50.9 1.0
O B:HOH10 3.9 32.5 1.0
MG B:MG530 4.0 53.6 1.0
CD2 B:HIS234 4.2 26.2 1.0
NE2 B:HIS234 4.3 26.4 1.0
CG B:HIS274 4.3 21.9 1.0
CB B:ASP392 4.4 31.4 1.0
CB B:ASP275 4.4 24.3 1.0
ND1 B:HIS238 4.4 24.3 1.0
ND1 B:HIS274 4.5 20.7 1.0
CG B:HIS238 4.5 25.2 1.0
O B:HOH13 4.6 21.5 1.0
CG2 B:VAL242 4.8 29.4 1.0
CA B:ASP392 5.0 31.4 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: Sat Oct 26 07:52:16 2024

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