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Magnesium in PDB 2chm: Crystal Structure of N2 Substituted Pyrazolo Pyrimidinones - A Flipped Binding Mode in PDE5

Enzymatic activity of Crystal Structure of N2 Substituted Pyrazolo Pyrimidinones - A Flipped Binding Mode in PDE5

All present enzymatic activity of Crystal Structure of N2 Substituted Pyrazolo Pyrimidinones - A Flipped Binding Mode in PDE5:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Crystal Structure of N2 Substituted Pyrazolo Pyrimidinones - A Flipped Binding Mode in PDE5, PDB code: 2chm was solved by C.M.N.Allerton, C.G.Barber, K.C.Beaumont, D.G.Brown, S.M.Cole, D.Ellis, C.A.L.Lane, G.N.Maw, N.M.Mount, D.J.Rawson, C.M.Robinson, S.D.A.Street, N.W.Summerhill, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.60
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 55.836, 76.656, 81.269, 90.00, 102.58, 90.00
R / Rfree (%) n/a / n/a

Other elements in 2chm:

The structure of Crystal Structure of N2 Substituted Pyrazolo Pyrimidinones - A Flipped Binding Mode in PDE5 also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of N2 Substituted Pyrazolo Pyrimidinones - A Flipped Binding Mode in PDE5 (pdb code 2chm). 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 Crystal Structure of N2 Substituted Pyrazolo Pyrimidinones - A Flipped Binding Mode in PDE5, PDB code: 2chm:

Magnesium binding site 1 out of 1 in 2chm

Go back to Magnesium Binding Sites List in 2chm
Magnesium binding site 1 out of 1 in the Crystal Structure of N2 Substituted Pyrazolo Pyrimidinones - A Flipped Binding Mode in PDE5


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of N2 Substituted Pyrazolo Pyrimidinones - A Flipped Binding Mode in PDE5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg1860

b:19.8
occ:1.00
OD1 A:ASP654 2.3 13.9 1.0
O A:HOH2508 2.3 19.8 1.0
O A:HOH2222 2.3 17.2 1.0
O A:HOH2182 2.3 19.4 1.0
O A:HOH2223 2.4 20.7 1.0
O A:HOH2118 2.5 41.1 1.0
CG A:ASP654 3.3 13.5 1.0
O A:HOH2318 3.5 24.8 1.0
OD2 A:ASP654 3.7 13.2 1.0
ZN A:ZN1859 3.9 24.1 1.0
OE2 A:GLU682 4.0 15.0 1.0
O A:HOH2509 4.0 30.0 1.0
NE2 A:HIS685 4.1 11.5 1.0
O A:HOH2178 4.1 36.2 1.0
O A:THR723 4.3 14.4 1.0
ND1 A:HIS657 4.3 13.7 1.0
OG1 A:THR723 4.3 13.8 1.0
CD2 A:HIS685 4.4 12.8 1.0
O A:HIS653 4.4 11.7 1.0
CD2 A:HIS653 4.4 13.6 1.0
CE1 A:HIS657 4.4 8.4 1.0
NE2 A:HIS613 4.5 16.8 1.0
CD2 A:HIS613 4.5 14.1 1.0
CB A:ASP654 4.6 11.5 1.0
OD1 A:ASP764 4.7 17.0 1.0
CB A:THR723 4.7 13.1 1.0
NE2 A:HIS653 4.9 12.8 1.0
CD A:GLU682 4.9 13.4 1.0
CA A:ASP654 4.9 11.1 1.0
O A:HOH2227 5.0 20.0 1.0
C A:THR723 5.0 13.9 1.0

Reference:

C.M.N.Allerton, C.G.Barber, K.C.Beaumont, D.G.Brown, S.M.Cole, D.Ellis, C.A.L.Lane, G.N.Maw, N.M.Mount, D.J.Rawson, C.M.Robinson, S.D.A.Street, N.W.Summerhill. A Novel Series of Potent and Selective PDE5 Inhibitors with Potential For High and Dose-Independent Oral Bioavailability J.Med.Chem. V. 49 3581 2006.
ISSN: ISSN 0022-2623
PubMed: 16759100
DOI: 10.1021/JM060113E
Page generated: Mon Dec 14 07:19:06 2020

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