Magnesium in PDB 1xn0: Catalytic Domain of Human Phosphodiesterase 4B in Complex with (R,S)- Rolipram

All present enzymatic activity of Catalytic Domain of Human Phosphodiesterase 4B in Complex with (R,S)- Rolipram:
3.1.4.17;

The structure of Catalytic Domain of Human Phosphodiesterase 4B in Complex with (R,S)- Rolipram, PDB code: 1xn0 was solved by G.L.Card, B.P.England, Y.Suzuki, D.Fong, B.Powell, B.Lee, C.Luu, M.Tabrizizad, S.Gillette, P.N.Ibrahim, D.R.Artis, G.Bollag, M.V.Milburn, S.-H.Kim, J.Schlessinger, K.Y.J.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	70.71 / 2.31
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	89.926, 94.996, 106.833, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 25

The structure of Catalytic Domain of Human Phosphodiesterase 4B in Complex with (R,S)- Rolipram also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Magnesium atom in the Catalytic Domain of Human Phosphodiesterase 4B in Complex with (R,S)- Rolipram (pdb code 1xn0). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Catalytic Domain of Human Phosphodiesterase 4B in Complex with (R,S)- Rolipram, PDB code: 1xn0:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Catalytic Domain of Human Phosphodiesterase 4B in Complex with (R,S)- Rolipram


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Catalytic Domain of Human Phosphodiesterase 4B in Complex with (R,S)- Rolipram within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1002 b:12.8 occ:1.00 O A:HOH1005 2.0 19.3 1.0 O A:HOH1009 2.0 14.7 1.0 OD1 A:ASP275 2.1 18.8 1.0 O A:HOH1008 2.1 27.1 1.0 O A:HOH1007 2.2 13.2 1.0 O A:HOH1006 2.3 20.7 1.0 CG A:ASP275 3.0 16.9 1.0 OD2 A:ASP275 3.3 13.5 1.0 ZN A:ZN1001 3.6 26.9 1.0 O A:HOH1010 4.0 21.1 1.0 OE2 A:GLU304 4.0 10.5 1.0 OG1 A:THR345 4.1 15.9 1.0 CD2 A:HIS274 4.2 9.1 1.0 O A:HOH1016 4.2 29.3 1.0 O A:HOH1034 4.3 27.6 1.0 O A:HIS274 4.3 17.4 1.0 NE2 A:HIS307 4.3 12.3 1.0 NE2 A:HIS274 4.4 10.8 1.0 OD1 A:ASP392 4.4 14.6 1.0 CB A:ASP275 4.4 15.6 1.0 O A:THR345 4.5 18.3 1.0 CD2 A:HIS307 4.6 8.5 1.0 CB A:THR345 4.6 17.2 1.0 CD2 A:HIS278 4.7 9.4 1.0 CD2 A:HIS234 4.8 12.1 1.0 NE2 A:HIS234 4.8 12.6 1.0 CA A:ASP275 4.8 15.4 1.0 O A:HOH1022 4.9 46.0 1.0 CD A:GLU304 5.0 13.4 1.0

Magnesium binding site 2 out of 2 in the Catalytic Domain of Human Phosphodiesterase 4B in Complex with (R,S)- Rolipram


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Catalytic Domain of Human Phosphodiesterase 4B in Complex with (R,S)- Rolipram within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1002 b:17.5 occ:1.00 O B:HOH2003 2.1 20.0 1.0 OD1 B:ASP275 2.1 10.4 1.0 O B:HOH2008 2.2 15.4 1.0 O B:HOH2004 2.2 21.9 1.0 O B:HOH2006 2.2 24.3 1.0 O B:HOH2005 2.3 16.9 1.0 CG B:ASP275 3.1 14.9 1.0 OD2 B:ASP275 3.3 8.7 1.0 ZN B:ZN1001 3.7 28.1 1.0 OE2 B:GLU304 4.0 12.9 1.0 O B:HOH2007 4.0 24.3 1.0 OG1 B:THR345 4.1 11.4 1.0 O B:HOH2088 4.1 35.7 1.0 CD2 B:HIS274 4.2 13.1 1.0 NE2 B:HIS307 4.3 13.0 1.0 O B:HOH2011 4.3 21.9 1.0 O B:HIS274 4.3 15.2 1.0 OD1 B:ASP392 4.4 16.4 1.0 NE2 B:HIS274 4.4 9.7 1.0 CD2 B:HIS307 4.5 10.6 1.0 CB B:ASP275 4.5 14.2 1.0 O B:THR345 4.5 14.0 1.0 NE2 B:HIS234 4.5 15.6 1.0 CB B:THR345 4.7 14.3 1.0 CD2 B:HIS234 4.7 11.4 1.0 CD2 B:HIS278 4.7 13.4 1.0 O B:HOH2067 4.7 43.0 1.0 CA B:ASP275 4.9 14.6 1.0 CD B:GLU304 4.9 15.1 1.0 CG B:GLU304 5.0 12.8 1.0

G.L.Card, B.P.England, Y.Suzuki, D.Fong, B.Powell, B.Lee, C.Luu, M.Tabrizizad, S.Gillette, P.N.Ibrahim, D.R.Artis, G.Bollag, M.V.Milburn, S.-H.Kim, J.Schlessinger, K.Y.J.Zhang. Structural Basis For the Activity of Drugs That Inhibit Phosphodiesterases. Structure V. 12 2233 2004.
ISSN: ISSN 0969-2126
PubMed: 15576036
DOI: 10.1016/J.STR.2004.10.004