Magnesium in PDB 3g4k: Crystal Structure of Human Phosphodiesterase 4D with Rolipram

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 4D with Rolipram:
3.1.4.17;

The structure of Crystal Structure of Human Phosphodiesterase 4D with Rolipram, PDB code: 3g4k was solved by B.L.Staker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	98.611, 112.758, 160.034, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 21.5

The structure of Crystal Structure of Human Phosphodiesterase 4D with Rolipram also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Magnesium atom in the Crystal Structure of Human Phosphodiesterase 4D with Rolipram (pdb code 3g4k). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of Human Phosphodiesterase 4D with Rolipram, PDB code: 3g4k:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 4D with Rolipram


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 Phosphodiesterase 4D with Rolipram within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg802 b:47.1 occ:1.00 OD1 A:ASP367 2.2 23.2 1.0 O A:HOH723 2.3 30.1 1.0 O A:HOH90 2.4 21.9 1.0 O A:HOH626 2.4 21.0 1.0 O A:HOH646 2.5 25.5 1.0 CG A:ASP367 3.3 19.6 1.0 OD2 A:ASP367 3.6 21.2 1.0 O A:HOH698 3.9 31.5 1.0 O1 A:ROL901 4.0 39.3 1.0 ZN A:ZN801 4.1 21.9 1.0 NE2 A:HIS399 4.1 17.3 1.0 O A:HIS366 4.2 18.1 1.0 OE2 A:GLU396 4.3 23.8 1.0 CD2 A:HIS399 4.3 17.0 1.0 CD2 A:HIS366 4.4 17.3 1.0 OG1 A:THR437 4.4 23.2 1.0 CD2 A:HIS370 4.4 18.1 1.0 CD2 A:HIS326 4.5 21.4 1.0 CB A:ASP367 4.6 18.1 1.0 NE2 A:HIS326 4.6 19.2 1.0 OD2 A:ASP484 4.8 23.7 1.0 NE2 A:HIS370 4.8 16.6 1.0 O A:THR437 4.8 26.1 1.0 CA A:ASP367 4.8 17.9 1.0 NE2 A:HIS366 4.9 15.5 1.0 CG A:GLU396 4.9 19.1 1.0 CB A:THR437 4.9 24.8 1.0

Magnesium binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 4D with Rolipram


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 Phosphodiesterase 4D with Rolipram within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg804 b:47.3 occ:1.00 O B:HOH981 2.0 38.5 1.0 OD1 B:ASP367 2.2 23.4 1.0 O B:HOH640 2.3 34.4 1.0 O B:HOH109 2.3 25.2 1.0 O B:HOH674 2.4 26.7 1.0 O B:HOH128 2.4 21.9 1.0 CG B:ASP367 3.2 19.6 1.0 O B:HOH913 3.6 60.0 1.0 OD2 B:ASP367 3.6 20.9 1.0 O B:HOH134 4.0 31.1 1.0 ZN B:ZN803 4.0 25.0 1.0 O B:HOH733 4.0 32.6 1.0 NE2 B:HIS399 4.1 16.6 1.0 O B:HIS366 4.1 19.2 1.0 O1 B:ROL902 4.2 43.0 1.0 OE2 B:GLU396 4.3 22.4 1.0 CD2 B:HIS399 4.3 17.9 1.0 CD2 B:HIS366 4.3 22.4 1.0 OG1 B:THR437 4.5 26.9 1.0 CD2 B:HIS370 4.5 17.4 1.0 CB B:ASP367 4.6 19.3 1.0 CD2 B:HIS326 4.6 21.4 1.0 OD2 B:ASP484 4.7 26.5 1.0 NE2 B:HIS370 4.7 19.7 1.0 NE2 B:HIS366 4.8 22.5 1.0 NE2 B:HIS326 4.8 21.6 1.0 CA B:ASP367 4.8 18.7 1.0 O B:THR437 4.8 26.6 1.0 CG B:GLU396 4.9 19.5 1.0 CB B:THR437 4.9 26.6 1.0 C B:HIS366 5.0 18.9 1.0

Magnesium binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 4D with Rolipram


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Human Phosphodiesterase 4D with Rolipram within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg806 b:41.6 occ:1.00 O C:HOH880 2.0 38.9 1.0 O C:HOH729 2.3 31.6 1.0 OD1 C:ASP367 2.3 22.7 1.0 O C:HOH130 2.4 26.2 1.0 O C:HOH684 2.4 23.6 1.0 O C:HOH642 2.6 24.1 1.0 CG C:ASP367 3.3 19.3 1.0 OD2 C:ASP367 3.6 20.2 1.0 O C:HOH677 4.0 32.1 1.0 ZN C:ZN805 4.1 23.3 1.0 O1 C:ROL903 4.1 25.7 0.5 NE2 C:HIS399 4.2 16.7 1.0 O C:HOH796 4.2 30.6 1.0 O C:HIS366 4.3 17.2 1.0 OE2 C:GLU396 4.3 26.0 1.0 CD2 C:HIS366 4.4 20.1 1.0 CD2 C:HIS399 4.4 17.1 1.0 CD2 C:HIS326 4.5 20.5 1.0 CD2 C:HIS370 4.5 17.9 1.0 OG1 C:THR437 4.5 25.9 1.0 NE2 C:HIS326 4.6 20.3 1.0 CB C:ASP367 4.6 18.3 1.0 OD2 C:ASP484 4.7 24.3 1.0 NE2 C:HIS370 4.7 18.2 1.0 O C:THR437 4.8 27.1 1.0 NE2 C:HIS366 4.8 17.1 1.0 CA C:ASP367 4.9 18.1 1.0

Magnesium binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 4D with Rolipram


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of Human Phosphodiesterase 4D with Rolipram within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg808 b:43.3 occ:1.00 O D:HOH1063 1.9 40.4 1.0 O D:HOH626 2.1 25.5 1.0 O D:HOH656 2.2 30.8 1.0 OD1 D:ASP367 2.2 21.7 1.0 O D:HOH76 2.5 21.9 1.0 O D:HOH798 2.5 21.6 1.0 CG D:ASP367 3.3 20.0 1.0 OD2 D:ASP367 3.7 18.2 1.0 O D:HOH1067 3.8 60.0 1.0 O D:HIS366 4.0 17.0 1.0 NE2 D:HIS399 4.0 14.8 1.0 O D:HOH667 4.1 28.6 1.0 ZN D:ZN807 4.1 21.0 1.0 O D:HOH45 4.2 34.3 1.0 CD2 D:HIS399 4.2 17.0 1.0 CD2 D:HIS366 4.2 17.1 1.0 OE2 D:GLU396 4.3 24.5 1.0 OG1 D:THR437 4.3 22.0 1.0 O1 D:ROL904 4.4 26.6 0.5 CD2 D:HIS370 4.5 19.3 1.0 CB D:ASP367 4.6 17.4 1.0 O D:THR437 4.7 26.0 1.0 CD2 D:HIS326 4.7 19.5 1.0 NE2 D:HIS366 4.8 16.8 1.0 OD2 D:ASP484 4.8 23.8 1.0 CA D:ASP367 4.8 17.6 1.0 CG D:GLU396 4.8 20.0 1.0 NE2 D:HIS326 4.8 20.4 1.0 NE2 D:HIS370 4.9 19.2 1.0 CB D:THR437 4.9 24.0 1.0 C D:HIS366 4.9 17.2 1.0 CD D:GLU396 5.0 22.7 1.0

A.B.Burgin, O.T.Magnusson, J.Singh, P.Witte, B.L.Staker, J.M.Bjornsson, M.Thorsteinsdottir, S.Hrafnsdottir, T.Hagen, A.S.Kiselyov, L.J.Stewart, M.E.Gurney. Design of Phosphodiesterase 4D (PDE4D) Allosteric Modulators For Enhancing Cognition with Improved Safety. Nat.Biotechnol. V. 28 63 2010.
ISSN: ISSN 1087-0156
PubMed: 20037581
DOI: 10.1038/NBT.1598