Zinc 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:

Magnesium

(Mg)

2 atoms

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc where determined in the Human Pde-Papaverine Complex Obtained By Ligand Soaking of Cross- Linked Protein Crystals, PDB code: 2wey:
Jump to Zinc binding site number: 1; 2;

Zinc 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 Zinc with other atoms in the Zn 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:Zn1772 b:29.6 occ:1.00 O A:HOH2014 1.8 2.0 1.0 NE2 A:HIS563 2.0 26.4 1.0 O A:HOH2013 2.0 11.8 1.0 NE2 A:HIS529 2.3 36.8 1.0 OD1 A:ASP674 2.6 25.6 1.0 OD2 A:ASP564 2.8 24.5 1.0 CD2 A:HIS529 2.9 38.6 1.0 CE1 A:HIS563 2.9 26.3 1.0 CD2 A:HIS563 2.9 27.8 1.0 CG A:ASP564 3.1 27.5 1.0 CG A:ASP674 3.3 29.8 1.0 OD2 A:ASP674 3.3 25.1 1.0 O A:HOH2003 3.5 45.5 1.0 CE1 A:HIS529 3.5 39.3 1.0 OD1 A:ASP564 3.5 21.1 1.0 CB A:ASP564 3.8 32.1 1.0 MG A:MG1773 3.9 32.8 1.0 ND1 A:HIS563 4.0 28.4 1.0 CG A:HIS563 4.0 31.4 1.0 CG A:HIS529 4.2 39.6 1.0 CD2 A:HIS525 4.3 45.5 1.0 ND1 A:HIS529 4.4 39.5 1.0 CB A:ASP674 4.7 33.8 1.0 NE2 A:HIS525 4.8 46.2 1.0 CG2 A:VAL533 4.8 43.3 1.0 O A:HOH2005 4.8 35.5 1.0 O A:HOH2008 4.9 39.8 1.0 CA A:ASP564 4.9 34.2 1.0

Zinc 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 Zinc with other atoms in the Zn 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:Zn1772 b:60.8 occ:1.00 NE2 B:HIS529 2.0 48.8 1.0 O B:HOH2009 2.0 35.3 1.0 OD2 B:ASP564 2.1 62.9 1.0 NE2 B:HIS563 2.2 54.8 1.0 OD1 B:ASP674 2.6 49.4 1.0 O B:HOH2005 2.7 53.3 1.0 CE1 B:HIS529 2.8 49.2 1.0 CD2 B:HIS529 3.0 49.5 1.0 CE1 B:HIS563 3.0 54.4 1.0 CG B:ASP564 3.2 62.6 1.0 CD2 B:HIS563 3.2 55.4 1.0 CG B:ASP674 3.7 49.8 1.0 OD1 B:ASP564 3.7 62.1 1.0 CD2 B:HIS525 3.9 62.2 1.0 ND1 B:HIS529 3.9 49.3 1.0 CG B:HIS529 4.1 50.0 1.0 OD2 B:ASP674 4.1 50.9 1.0 O B:HOH2004 4.1 65.5 1.0 ND1 B:HIS563 4.2 55.2 1.0 NE2 B:HIS525 4.2 62.5 1.0 MG B:MG1773 4.2 38.0 1.0 CG B:HIS563 4.3 57.2 1.0 CB B:ASP564 4.4 62.1 1.0 CG2 B:VAL533 4.6 46.5 1.0 O B:ASP674 4.8 48.3 1.0 CB B:ASP674 4.9 49.1 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