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Zinc in PDB 3hqy: 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: 3hqy 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) 34.92 / 2.00
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 120.963, 120.963, 82.806, 90.00, 90.00, 120.00
R / Rfree (%) 15.8 / 19.5

Other elements in 3hqy:

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

Magnesium (Mg) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Discovery of Novel Inhibitors of PDE10A (pdb code 3hqy). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Discovery of Novel Inhibitors of PDE10A, PDB code: 3hqy:

Zinc binding site 1 out of 1 in 3hqy

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


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Discovery of Novel Inhibitors of PDE10A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1

b:22.0
occ:1.00
O A:HOH3 2.0 18.7 1.0
NE2 A:HIS553 2.1 17.1 1.0
OD2 A:ASP554 2.1 20.4 1.0
NE2 A:HIS519 2.2 18.0 1.0
OD1 A:ASP664 2.2 17.2 1.0
CD2 A:HIS553 2.9 18.4 1.0
CG A:ASP664 3.0 20.8 1.0
CD2 A:HIS519 3.0 17.8 1.0
OD2 A:ASP664 3.1 21.4 1.0
CG A:ASP554 3.2 19.6 1.0
CE1 A:HIS553 3.2 18.1 1.0
CE1 A:HIS519 3.2 16.4 1.0
O A:HOH52 3.4 25.6 1.0
OD1 A:ASP554 3.6 18.0 1.0
MG A:MG2 3.8 19.4 1.0
CG A:HIS553 4.1 17.8 1.0
CG A:HIS519 4.2 16.9 1.0
ND1 A:HIS553 4.2 18.0 1.0
ND1 A:HIS519 4.3 15.0 1.0
CD2 A:HIS515 4.3 23.7 1.0
CB A:ASP554 4.4 18.7 1.0
O A:HOH7 4.4 16.5 1.0
O A:HOH5 4.4 16.4 1.0
CB A:ASP664 4.4 19.4 1.0
O A:HOH785 4.5 15.9 1.0
CG2 A:VAL523 4.6 17.6 1.0
NE2 A:HIS515 4.6 22.6 1.0
CA A:ASP664 4.8 18.7 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: Wed Dec 16 04:24:52 2020

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