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Magnesium in PDB 3gwt: Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A Quinoline Inhibitor

Enzymatic activity of Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A Quinoline Inhibitor

All present enzymatic activity of Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A Quinoline Inhibitor:
3.1.4.17;

Protein crystallography data

The structure of Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A Quinoline Inhibitor, PDB code: 3gwt was solved by D.O.Somers, M.Neu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.75
Space group I 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 88.706, 94.783, 105.995, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 25

Other elements in 3gwt:

The structure of Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A Quinoline Inhibitor also contains other interesting chemical elements:

Arsenic (As) 5 atoms
Zinc (Zn) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A Quinoline Inhibitor (pdb code 3gwt). 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 Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A Quinoline Inhibitor, PDB code: 3gwt:

Magnesium binding site 1 out of 1 in 3gwt

Go back to Magnesium Binding Sites List in 3gwt
Magnesium binding site 1 out of 1 in the Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A Quinoline Inhibitor


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Catalytic Domain of Human Phosphodiesterase 4B2B in Complex with A Quinoline Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg505

b:27.1
occ:1.00
 O A:HOH78 2.0 26.3 1.0
O A:HOH74 2.1 26.2 1.0
OD1 A:ASP275 2.2 17.9 1.0
O A:HOH75 2.2 24.1 1.0
O A:HOH73 2.4 24.0 1.0
O A:HOH72 2.5 23.3 1.0
CG A:ASP275 3.1 14.8 1.0
OD2 A:ASP275 3.4 19.6 1.0
ZN A:ZN504 3.8 22.0 1.0
O A:HOH523 3.8 20.3 0.7
CD2 A:HIS274 4.1 17.0 1.0
O A:HOH14 4.1 30.2 1.0
O A:HIS274 4.2 17.8 1.0
OG1 A:THR345 4.3 22.6 1.0
NE2 A:HIS307 4.3 17.3 1.0
OE2 A:GLU304 4.4 21.6 1.0
OD2 A:ASP392 4.4 25.4 1.0
O1 A:0661 4.5 34.6 0.7
CB A:ASP275 4.5 15.0 1.0
NE2 A:HIS274 4.5 17.2 1.0
CD2 A:HIS307 4.6 16.4 1.0
CD2 A:HIS278 4.6 16.2 1.0
C1 A:0661 4.6 27.5 0.7
CD2 A:HIS234 4.6 21.2 1.0
O A:HOH108 4.7 43.0 1.0
NE2 A:HIS234 4.7 22.3 1.0
CB A:THR345 4.7 21.6 1.0
AS A:ARS4 4.7 29.9 0.3
O A:THR345 4.7 21.3 1.0
CA A:ASP275 4.8 15.9 1.0
NE2 A:HIS278 4.8 19.5 1.0

Reference:

M.D.Woodrow, S.P.Ballantine, M.D.Barker, B.J.Clarke, J.Dawson, T.W.Dean, C.J.Delves, B.Evans, S.L.Gough, S.B.Guntrip, S.Holman, D.S.Holmes, M.Kranz, M.K.Lindvaal, F.S.Lucas, M.Neu, L.E.Ranshaw, Y.E.Solanke, D.O.Somers, P.Ward, J.O.Wiseman. Quinolines As A Novel Structural Class of Potent and Selective PDE4 Inhibitors. Optimisation For Inhaled Administration. Bioorg.Med.Chem.Lett. V. 19 5261 2009.
ISSN: ISSN 0960-894X
PubMed: 19656678
DOI: 10.1016/J.BMCL.2009.04.012
Page generated: Wed Aug 14 14:58:27 2024

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