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Magnesium in PDB 3hc8: Investigation of Aminopyridiopyrazinones As PDE5 Inhibitors: Evaluation of Modifications to the Central Ring System.

Enzymatic activity of Investigation of Aminopyridiopyrazinones As PDE5 Inhibitors: Evaluation of Modifications to the Central Ring System.

All present enzymatic activity of Investigation of Aminopyridiopyrazinones As PDE5 Inhibitors: Evaluation of Modifications to the Central Ring System.:
3.1.4.35; 3.1.4.53;

Protein crystallography data

The structure of Investigation of Aminopyridiopyrazinones As PDE5 Inhibitors: Evaluation of Modifications to the Central Ring System., PDB code: 3hc8 was solved by R.O.Hughes, W.C.Stallings, J.W.Cubbage, J.M.Williams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.27 / 1.79
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 54.691, 77.085, 77.514, 90.00, 101.93, 90.00
R / Rfree (%) 19.6 / 23

Other elements in 3hc8:

The structure of Investigation of Aminopyridiopyrazinones As PDE5 Inhibitors: Evaluation of Modifications to the Central Ring System. also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Investigation of Aminopyridiopyrazinones As PDE5 Inhibitors: Evaluation of Modifications to the Central Ring System. (pdb code 3hc8). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Investigation of Aminopyridiopyrazinones As PDE5 Inhibitors: Evaluation of Modifications to the Central Ring System., PDB code: 3hc8:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 3hc8

Go back to Magnesium Binding Sites List in 3hc8
Magnesium binding site 1 out of 2 in the Investigation of Aminopyridiopyrazinones As PDE5 Inhibitors: Evaluation of Modifications to the Central Ring System.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Investigation of Aminopyridiopyrazinones As PDE5 Inhibitors: Evaluation of Modifications to the Central Ring System. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg865

b:54.7
occ:1.00
O A:HOH463 2.2 38.8 1.0
OD1 A:ASP654 2.2 29.3 1.0
O A:HOH13 2.2 39.5 1.0
O A:HOH465 2.2 33.3 1.0
O A:HOH88 2.4 37.3 1.0
CG A:ASP654 3.3 30.6 1.0
OD2 A:ASP654 3.7 31.7 1.0
ZN A:ZN864 4.0 49.7 1.0
O A:HOH860 4.1 39.0 1.0
NE2 A:HIS685 4.1 30.0 1.0
CE1 A:HIS657 4.2 27.2 1.0
OG1 A:THR723 4.2 32.6 1.0
ND1 A:HIS657 4.2 30.2 1.0
OE2 A:GLU682 4.3 35.1 1.0
CD2 A:HIS653 4.4 31.2 1.0
O A:HIS653 4.4 29.9 1.0
CD2 A:HIS685 4.4 28.6 1.0
CD2 A:HIS613 4.4 31.1 1.0
NE2 A:HIS613 4.4 31.2 1.0
O A:THR723 4.4 31.5 1.0
CB A:ASP654 4.6 30.0 1.0
CB A:THR723 4.6 32.6 1.0
O A:HOH513 4.7 53.4 1.0
OD2 A:ASP764 4.7 39.5 1.0
NE2 A:HIS653 4.9 31.1 1.0
CA A:ASP654 4.9 30.3 1.0
CG A:GLU682 5.0 31.8 1.0

Magnesium binding site 2 out of 2 in 3hc8

Go back to Magnesium Binding Sites List in 3hc8
Magnesium binding site 2 out of 2 in the Investigation of Aminopyridiopyrazinones As PDE5 Inhibitors: Evaluation of Modifications to the Central Ring System.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Investigation of Aminopyridiopyrazinones As PDE5 Inhibitors: Evaluation of Modifications to the Central Ring System. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg1

b:56.8
occ:1.00
OE1 A:GLU707 2.6 44.2 1.0
CB A:GLU707 3.3 39.3 1.0
CD A:GLU707 3.5 42.0 1.0
OG A:SER705 3.5 35.4 1.0
CG A:GLU707 3.6 41.4 1.0
CB A:SER705 4.3 36.9 1.0
CA A:GLU707 4.6 39.3 1.0
OE2 A:GLU707 4.6 44.2 1.0
N A:GLU707 4.7 38.6 1.0
N A:GLU708 4.8 37.9 1.0

Reference:

R.O.Hughes, J.K.Walker, J.W.Cubbage, Y.M.Fobian, D.J.Rogier, S.E.Heasley, R.M.Blevis-Bal, A.G.Benson, D.R.Owen, E.J.Jacobsen, J.N.Freskos, J.M.Molyneaux, D.L.Brown, W.C.Stallings, B.A.Acker, T.M.Maddux, M.B.Tollefson, J.M.Williams, J.B.Moon, B.V.Mischke, J.M.Rumsey, Y.Zheng, A.Macinnes, B.R.Bond, Y.Yu. Investigation of Aminopyridiopyrazinones As PDE5 Inhibitors: Evaluation of Modifications to the Central Ring System. Bioorg.Med.Chem.Lett. 2009.
ISSN: ESSN 1464-3405
PubMed: 19539468
DOI: 10.1016/J.BMCL.2009.06.004
Page generated: Mon Dec 14 08:13:23 2020

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