Magnesium in PDB 3qpp: Structure of PDE10-Inhibitor Complex

All present enzymatic activity of Structure of PDE10-Inhibitor Complex:
3.1.4.17; 3.1.4.35;

The structure of Structure of PDE10-Inhibitor Complex, PDB code: 3qpp was solved by J.Pandit, E.S.Marr, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.31 / 1.80
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	120.616, 120.616, 84.008, 90.00, 90.00, 120.00
R / Rfree (%)	18.4 / 21

The structure of Structure of PDE10-Inhibitor Complex also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Magnesium atom in the Structure of PDE10-Inhibitor Complex (pdb code 3qpp). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Structure of PDE10-Inhibitor Complex, PDB code: 3qpp:

Magnesium binding site 1 out of 1 in the Structure of PDE10-Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of PDE10-Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg2 b:48.9 occ:1.00 O A:HOH3 2.1 27.5 1.0 OD1 A:ASP554 2.1 20.0 1.0 O A:HOH785 2.2 37.3 1.0 O A:HOH786 2.5 39.5 1.0 O A:HOH4 2.5 41.8 1.0 CG A:ASP554 3.1 24.2 1.0 OD2 A:ASP554 3.3 26.9 1.0 O A:HOH5 3.4 28.3 1.0 ZN A:ZN1 3.6 26.2 1.0 CD2 A:HIS557 4.0 24.4 1.0 CD2 A:HIS515 4.0 26.4 1.0 CD2 A:HIS553 4.0 24.5 1.0 OD2 A:ASP664 4.1 30.6 1.0 NE2 A:HIS557 4.2 27.5 1.0 NE2 A:HIS515 4.2 26.8 1.0 NE2 A:HIS553 4.4 23.4 1.0 OG1 A:THR623 4.4 22.4 1.0 CB A:ASP554 4.5 24.4 1.0 NE2 A:HIS585 4.5 35.9 1.0 O A:THR623 4.6 24.9 1.0 O A:HOH165 4.7 38.4 1.0 OE2 A:GLU582 4.7 27.6 1.0 O A:HIS553 4.7 25.8 1.0 CD2 A:HIS585 4.8 34.5 1.0 CB A:THR623 4.8 22.5 1.0 SD A:MET581 4.9 44.4 1.0 OD1 A:ASP664 4.9 24.4 1.0 CA A:ASP554 4.9 25.2 1.0 O A:HOH153 4.9 34.1 1.0 CG A:ASP664 5.0 25.6 1.0

C.J.Helal, Z.Kang, X.Hou, J.Pandit, T.A.Chappie, J.M.Humphrey, E.S.Marr, K.F.Fennell, L.K.Chenard, C.Fox, C.J.Schmidt, R.D.Williams, D.S.Chapin, J.Siuciak, L.Lebel, F.Menniti, J.Cianfrogna, K.R.Fonseca, F.R.Nelson, R.O'connor, M.Macdougall, L.Mcdowell, S.Liras. Use of Structure-Based Design to Discover A Potent, Selective, in Vivo Active Phosphodiesterase 10A Inhibitor Lead Series For the Treatment of Schizophrenia. J.Med.Chem. V. 54 4536 2011.
ISSN: ISSN 0022-2623
PubMed: 21650160
DOI: 10.1021/JM2001508