Magnesium in PDB 2cvd: Crystal Structure Analysis of Human Hematopoietic Prostaglandin D Synthase Complexed with Hql-79

The structure of Crystal Structure Analysis of Human Hematopoietic Prostaglandin D Synthase Complexed with Hql-79, PDB code: 2cvd was solved by K.Aritake, Y.Kado, T.Inoue, M.Miyano, Y.Urade, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.98 / 1.45
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	46.937, 49.085, 93.137, 85.83, 88.71, 89.98
R / Rfree (%)	19.2 / 20.9

The binding sites of Magnesium atom in the Crystal Structure Analysis of Human Hematopoietic Prostaglandin D Synthase Complexed with Hql-79 (pdb code 2cvd). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure Analysis of Human Hematopoietic Prostaglandin D Synthase Complexed with Hql-79, PDB code: 2cvd:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure Analysis of Human Hematopoietic Prostaglandin D Synthase Complexed with Hql-79


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure Analysis of Human Hematopoietic Prostaglandin D Synthase Complexed with Hql-79 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg4001 b:6.4 occ:1.00 O A:HOH4144 2.0 8.6 1.0 O A:HOH4142 2.0 11.3 1.0 O D:HOH2990 2.1 13.0 1.0 O D:HOH2991 2.1 9.8 1.0 O A:HOH4143 2.1 13.8 1.0 O D:HOH2989 2.1 7.7 1.0 OD2 D:ASP96 3.9 6.2 1.0 OD2 A:ASP96 3.9 7.0 1.0 OD2 A:ASP97 4.1 7.1 1.0 O D:HOH3009 4.1 13.9 1.0 OD2 D:ASP97 4.1 6.8 1.0 O D:HOH2821 4.1 7.8 1.0 O A:HOH4009 4.2 8.3 1.0 OD2 A:ASP93 4.2 7.3 1.0 OD2 D:ASP93 4.2 7.2 1.0 CG D:ASP93 4.5 6.4 1.0 CG A:ASP93 4.5 6.8 1.0 OD1 D:ASP93 4.7 8.1 1.0 OD1 A:ASP93 4.7 7.7 1.0 O D:HOH3070 4.8 34.7 1.0 CG D:ASP96 4.9 5.2 1.0 CG A:ASP96 4.9 6.3 1.0 CB A:ASP96 5.0 5.6 1.0 CB D:ASP96 5.0 4.5 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure Analysis of Human Hematopoietic Prostaglandin D Synthase Complexed with Hql-79


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure Analysis of Human Hematopoietic Prostaglandin D Synthase Complexed with Hql-79 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg4002 b:6.4 occ:1.00 O B:HOH4126 2.0 15.8 1.0 O C:HOH3180 2.0 11.8 1.0 O C:HOH3181 2.1 7.5 1.0 O B:HOH4183 2.1 8.9 1.0 O C:HOH3179 2.1 9.7 1.0 O B:HOH4127 2.1 9.3 1.0 OD2 C:ASP96 3.9 6.0 1.0 OD2 B:ASP96 4.0 7.1 1.0 OD2 C:ASP97 4.1 6.4 1.0 OD2 B:ASP97 4.1 6.4 1.0 O B:HOH4016 4.2 12.0 1.0 O C:HOH3020 4.2 9.9 1.0 OD2 C:ASP93 4.2 8.1 1.0 O C:HOH3182 4.2 16.0 1.0 OD2 B:ASP93 4.2 7.9 1.0 CG C:ASP93 4.5 7.2 1.0 CG B:ASP93 4.5 6.9 1.0 OD1 C:ASP93 4.7 8.6 1.0 OD1 B:ASP93 4.7 8.2 1.0 CG C:ASP96 4.9 5.0 1.0 CG B:ASP96 4.9 6.2 1.0 CB C:ASP96 5.0 4.1 1.0 CB B:ASP96 5.0 5.3 1.0

K.Aritake, Y.Kado, T.Inoue, M.Miyano, Y.Urade. Structural and Functional Characterization of Hql-79, An Orally Selective Inhibitor of Human Hematopoietic Prostaglandin D Synthase. J.Biol.Chem. V. 281 15277 2006.
ISSN: ISSN 0021-9258
PubMed: 16547010
DOI: 10.1074/JBC.M506431200