Magnesium in PDB 2wey: Human Pde-Papaverine Complex Obtained By Ligand Soaking of Cross- Linked Protein Crystals

All present enzymatic activity of Human Pde-Papaverine Complex Obtained By Ligand Soaking of Cross- Linked Protein Crystals:
3.1.4.17; 3.1.4.35;

The structure of Human Pde-Papaverine Complex Obtained By Ligand Soaking of Cross- Linked Protein Crystals, PDB code: 2wey was solved by O.A.Andersen, D.L.Schonfeld, I.Toogood-Johnson, B.Felicetti, C.Albrecht, T.Fryatt, M.Whittaker, D.Hallett, J.Barker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.70 / 2.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.840, 81.570, 157.550, 90.00, 90.00, 90.00
R / Rfree (%)	23.9 / 30

The structure of Human Pde-Papaverine Complex Obtained By Ligand Soaking of Cross- Linked Protein Crystals also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Magnesium atom in the Human Pde-Papaverine Complex Obtained By Ligand Soaking of Cross- Linked Protein Crystals (pdb code 2wey). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Human Pde-Papaverine Complex Obtained By Ligand Soaking of Cross- Linked Protein Crystals, PDB code: 2wey:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Human Pde-Papaverine Complex Obtained By Ligand Soaking of Cross- Linked Protein Crystals


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Human Pde-Papaverine Complex Obtained By Ligand Soaking of Cross- Linked Protein Crystals within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1773 b:32.8 occ:1.00 O A:HOH2006 1.9 43.6 1.0 O A:HOH2003 1.9 45.5 1.0 O A:HOH2008 2.0 39.8 1.0 O A:HOH2014 2.1 2.0 1.0 O A:HOH2005 2.5 35.5 1.0 OD1 A:ASP564 3.0 21.1 1.0 OE2 A:GLU592 3.7 56.6 1.0 O A:HOH2013 3.7 11.8 1.0 ZN A:ZN1772 3.9 29.6 1.0 CG A:ASP564 3.9 27.5 1.0 OG1 A:THR633 4.0 44.3 1.0 OD2 A:ASP674 4.3 25.1 1.0 OD2 A:ASP564 4.3 24.5 1.0 CD2 A:HIS563 4.4 27.8 1.0 NE2 A:HIS595 4.5 55.5 1.0 O A:THR633 4.6 46.7 1.0 CD A:GLU592 4.7 56.6 1.0 NE2 A:HIS563 4.7 26.4 1.0 O A:HIS563 4.7 35.4 1.0 CD2 A:HIS567 4.7 52.2 1.0 CB A:THR633 4.7 45.2 1.0 CD2 A:HIS595 4.8 55.5 1.0 NE2 A:HIS525 4.9 46.2 1.0 NE2 A:HIS567 4.9 51.8 1.0 CG A:GLU592 4.9 55.7 1.0

Magnesium binding site 2 out of 2 in the Human Pde-Papaverine Complex Obtained By Ligand Soaking of Cross- Linked Protein Crystals


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Human Pde-Papaverine Complex Obtained By Ligand Soaking of Cross- Linked Protein Crystals within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg1773 b:38.0 occ:1.00 O B:HOH2006 1.9 0.5 1.0 O B:HOH2004 2.1 65.5 1.0 O B:HOH2008 2.1 44.5 1.0 OD1 B:ASP564 2.3 62.1 1.0 O B:HOH2007 2.5 44.2 1.0 O B:HOH2009 2.7 35.3 1.0 OE2 B:GLU592 3.3 77.4 1.0 CG B:ASP564 3.4 62.6 1.0 OD2 B:ASP564 3.7 62.9 1.0 NE2 B:HIS595 4.2 73.5 1.0 ZN B:ZN1772 4.2 60.8 1.0 OG1 B:THR633 4.2 64.6 1.0 O B:HIS563 4.2 60.1 1.0 CD2 B:HIS563 4.3 55.4 1.0 CD2 B:HIS595 4.3 74.0 1.0 NE2 B:HIS525 4.5 62.5 1.0 CD2 B:HIS525 4.5 62.2 1.0 CD B:GLU592 4.5 77.8 1.0 CD2 B:HIS567 4.5 69.7 1.0 O B:THR633 4.6 65.5 1.0 NE2 B:HIS567 4.6 70.0 1.0 O B:HOH2005 4.7 53.3 1.0 NE2 B:HIS563 4.7 54.8 1.0 CB B:ASP564 4.7 62.1 1.0 CB B:THR633 4.8 65.2 1.0 OD2 B:ASP674 4.8 50.9 1.0

O.A.Andersen, D.L.Schonfeld, I.Toogood-Johnson, B.Felicetti, C.Albrecht, T.Fryatt, M.Whittaker, D.Hallett, J.Barker. Cross-Linking of Protein Crystals As An Aid in the Generation of Binary Protein-Ligand Crystal Complexes, Exemplified By the Human PDE10A-Papaverine Structure. Acta Crystallogr.,Sect.D V. 65 872 2009.
ISSN: ISSN 0907-4449
PubMed: 19622871
DOI: 10.1107/S0907444909017855