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Magnesium in PDB 3hqw: Discovery of Novel Inhibitors of PDE10A

Enzymatic activity of Discovery of Novel Inhibitors of PDE10A

All present enzymatic activity of Discovery of Novel Inhibitors of PDE10A:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Discovery of Novel Inhibitors of PDE10A, PDB code: 3hqw 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) 30.00 / 1.70
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 120.960, 120.960, 83.128, 90.00, 90.00, 120.00
R / Rfree (%) 15.7 / 18.5

Other elements in 3hqw:

The structure of Discovery of Novel Inhibitors of PDE10A also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Discovery of Novel Inhibitors of PDE10A (pdb code 3hqw). 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 Discovery of Novel Inhibitors of PDE10A, PDB code: 3hqw:

Magnesium binding site 1 out of 1 in 3hqw

Go back to Magnesium Binding Sites List in 3hqw
Magnesium binding site 1 out of 1 in the Discovery of Novel Inhibitors of PDE10A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Discovery of Novel Inhibitors of PDE10A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg2

b:26.8
occ:1.00
O A:HOH920 2.0 34.0 1.0
OD1 A:ASP554 2.2 15.4 1.0
O A:HOH805 2.4 26.0 1.0
O A:HOH938 2.5 33.1 1.0
CG A:ASP554 3.3 16.2 1.0
O A:HOH114 3.6 29.8 1.0
OD2 A:ASP554 3.6 14.0 1.0
ZN A:ZN1 3.9 17.0 1.0
OG1 A:THR623 4.1 15.3 1.0
CD2 A:HIS557 4.2 18.5 1.0
NE2 A:HIS585 4.2 30.7 1.0
CD2 A:HIS553 4.2 18.8 1.0
CD2 A:HIS515 4.2 19.3 1.0
OE2 A:GLU582 4.3 21.6 1.0
OD2 A:ASP664 4.3 21.2 1.0
O A:THR623 4.3 16.1 1.0
O A:HIS553 4.4 18.3 1.0
CD2 A:HIS585 4.4 28.8 1.0
NE2 A:HIS557 4.5 18.4 1.0
NE2 A:HIS553 4.5 17.6 1.0
NE2 A:HIS515 4.5 20.2 1.0
CB A:ASP554 4.6 16.0 1.0
CB A:THR623 4.6 15.5 1.0
O A:HOH61 4.8 22.3 1.0
CA A:ASP554 4.9 16.3 1.0
O A:HOH187 4.9 37.5 1.0

Reference:

P.R.Verhoest, D.S.Chapin, M.Corman, K.Fonseca, J.F.Harms, X.Hou, E.S.Marr, F.S.Menniti, F.Nelson, R.O'connor, J.Pandit, C.Proulx-Lafrance, A.W.Schmidt, C.J.Schmidt, J.A.Suiciak, S.Liras. Discovery of A Novel Class of Phosphodiesterase 10A Inhibitors and Identification of Clinical Candidate 2-[4-(1-Methyl-4-Pyridin-4-Yl-1H-Pyrazol-3-Yl) -Phenoxymethyl]-Quinoline (Pf-2545920) For the Treatment of Schizophrenia J.Med.Chem. V. 52 5188 2009.
ISSN: ISSN 0022-2623
PubMed: 19630403
DOI: 10.1021/JM900521K
Page generated: Mon Dec 14 08:14:24 2020

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