Magnesium in PDB 5ais: 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: 5ais 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)	49.47 / 1.85
Space group	I 41
Cell size a, b, c (Å), α, β, γ (°)	124.802, 124.802, 106.884, 90.00, 90.00, 90.00
R / Rfree (%)	23.142 / 25.453

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 5ais). 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: 5ais:
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 B:Mg1201 b:25.4 occ:1.00 O B:HOH2052 2.0 20.1 1.0 O A:HOH2044 2.1 21.3 1.0 O B:HOH2048 2.1 17.6 1.0 O B:HOH2051 2.2 25.1 1.0 O A:HOH2049 2.2 22.5 1.0 O A:HOH2045 2.2 22.5 1.0 OD2 B:ASP96 3.9 15.4 1.0 OD1 B:ASP97 3.9 15.3 1.0 OD2 A:ASP96 4.0 14.5 1.0 OD1 A:ASP97 4.0 13.9 1.0 O B:HOH2050 4.1 20.2 1.0 O A:HOH2050 4.3 24.0 1.0 O A:HOH2052 4.3 31.2 1.0 OD1 A:ASP93 4.5 14.5 1.0 OD1 B:ASP93 4.6 15.2 1.0 CG A:ASP93 4.6 14.1 1.0 OD2 A:ASP93 4.7 14.7 1.0 CG B:ASP93 4.7 14.7 1.0 OD2 B:ASP93 4.8 15.3 1.0 CG B:ASP96 4.9 15.1 1.0 CG A:ASP96 5.0 14.0 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 D:Mg1201 b:24.1 occ:1.00 O D:HOH2031 2.0 17.5 1.0 O D:HOH2030 2.1 27.1 1.0 O C:HOH2043 2.1 19.1 1.0 O C:HOH2045 2.2 23.4 1.0 O C:HOH2049 2.2 23.9 1.0 O D:HOH2029 2.3 26.8 1.0 OD2 D:ASP96 3.8 14.1 1.0 OD1 D:ASP97 3.9 14.8 1.0 OD2 C:ASP96 3.9 17.5 1.0 OD1 C:ASP97 4.1 17.4 1.0 O C:HOH2048 4.2 27.2 1.0 OD2 D:ASP93 4.6 15.5 1.0 OD1 C:ASP93 4.6 18.5 1.0 CG D:ASP93 4.6 14.9 1.0 OD1 D:ASP93 4.6 15.4 1.0 CG C:ASP93 4.7 18.1 1.0 OD2 C:ASP93 4.8 18.7 1.0 CG D:ASP96 4.8 13.9 1.0 CG C:ASP96 4.9 17.3 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