Magnesium in PDB 5aiv: Complex of Human Hematopoietic Prostagandin D2 Synthase (Hh- Pgds) in Complex with An Active Site Inhibitor.

All present enzymatic activity of Complex of Human Hematopoietic Prostagandin D2 Synthase (Hh- Pgds) in Complex with An Active Site Inhibitor.:
2.5.1.18; 5.3.99.2;

The structure of Complex of Human Hematopoietic Prostagandin D2 Synthase (Hh- Pgds) in Complex with An Active Site Inhibitor., PDB code: 5aiv was solved by F.Edfeldt, J.Evenas, M.Lepisto, A.Ward, J.Petersen, L.Wissler, M.Rohman, U.Sivars, K.Svensson, M.Perry, I.Feierberg, X.Zhou, T.Hansson, F.Narjes, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.23 / 2.04
Space group	I 41
Cell size a, b, c (Å), α, β, γ (°)	124.020, 124.020, 106.530, 90.00, 90.00, 90.00
R / Rfree (%)	20.264 / 24.635

The binding sites of Magnesium atom in the Complex of Human Hematopoietic Prostagandin D2 Synthase (Hh- Pgds) in Complex with An Active Site Inhibitor. (pdb code 5aiv). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Complex of Human Hematopoietic Prostagandin D2 Synthase (Hh- Pgds) in Complex with An Active Site Inhibitor., PDB code: 5aiv:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Complex of Human Hematopoietic Prostagandin D2 Synthase (Hh- Pgds) in Complex with An Active Site Inhibitor.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Complex of Human Hematopoietic Prostagandin D2 Synthase (Hh- Pgds) in Complex with An Active Site Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1202 b:20.7 occ:1.00 O B:HOH2059 1.9 14.4 1.0 O A:HOH2072 2.1 12.1 1.0 O A:HOH2071 2.1 20.7 1.0 O B:HOH2058 2.1 21.8 1.0 O A:HOH2065 2.1 20.4 1.0 O B:HOH2061 2.2 17.4 1.0 OD2 B:ASP96 3.9 14.9 1.0 O A:HOH2068 3.9 14.1 1.0 OD2 A:ASP96 4.0 15.8 1.0 O A:HOH2040 4.1 15.1 1.0 OD1 B:ASP93 4.1 15.5 1.0 OD1 A:ASP93 4.2 11.1 1.0 OD1 A:ASP97 4.2 14.5 1.0 OD1 B:ASP97 4.2 18.0 1.0 O A:HOH2074 4.3 20.2 1.0 CG B:ASP93 4.3 15.4 1.0 OD2 B:ASP93 4.4 16.6 1.0 CG A:ASP93 4.4 13.3 1.0 OD2 A:ASP93 4.6 13.4 1.0 CG B:ASP96 4.9 15.2 1.0 CG A:ASP96 4.9 15.4 1.0 CB B:ASP96 5.0 14.8 1.0

Magnesium binding site 2 out of 2 in the Complex of Human Hematopoietic Prostagandin D2 Synthase (Hh- Pgds) in Complex with An Active Site Inhibitor.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Complex of Human Hematopoietic Prostagandin D2 Synthase (Hh- Pgds) in Complex with An Active Site Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ C:Mg1202 b:21.8 occ:1.00 O D:HOH2038 2.1 17.2 1.0 O C:HOH2067 2.1 28.4 1.0 O D:HOH2039 2.2 16.1 1.0 O C:HOH2074 2.2 16.8 1.0 O C:HOH2071 2.2 24.7 1.0 O C:HOH2069 2.3 19.8 1.0 OD1 D:ASP97 3.7 17.6 1.0 OD2 C:ASP96 3.8 15.9 1.0 O C:HOH2043 3.9 14.5 1.0 OD2 D:ASP96 4.1 13.2 1.0 OD1 C:ASP97 4.1 15.6 1.0 OD1 D:ASP93 4.1 14.9 1.0 O D:HOH2025 4.2 16.7 1.0 OD1 C:ASP93 4.3 16.1 1.0 CG D:ASP93 4.4 14.9 1.0 O C:HOH2017 4.5 32.8 1.0 CG C:ASP93 4.5 15.8 1.0 OD2 D:ASP93 4.6 15.6 1.0 CG C:ASP96 4.7 16.1 1.0 OD2 C:ASP93 4.8 17.4 1.0 CB C:ASP96 4.8 15.1 1.0 CG D:ASP97 4.9 18.1 1.0

F.Edfeldt, J.Even, M.Lepisto, A.Ward, J.Petersen, L.Wissler, M.Rohman, U.Sivars, K.Svensson, M.Perry, I.Feierberg, X.H.Zhou, T.Hansson, F.Narjes. Identification of Indole Inhibitors of Human Hematopoietic Prostaglandin D2 Synthase (Hh-Pgds). Bioorg.Med.Chem.Lett. V. 25 2496 2015.
ISSN: ISSN 0960-894X
PubMed: 25978964
DOI: 10.1016/J.BMCL.2015.04.065