Manganese in PDB 8dqs: The Crystal Structure of Wild Type Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023032

The structure of The Crystal Structure of Wild Type Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023032, PDB code: 8dqs was solved by M.G.Cuypers, J.P.Slavish, Z.Rankovic, S.W.White, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.09 / 2.45
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	88.782, 88.782, 135.117, 90, 90, 90
R / Rfree (%)	20.7 / 24.5

The structure of The Crystal Structure of Wild Type Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023032 also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Manganese atom in the The Crystal Structure of Wild Type Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023032 (pdb code 8dqs). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the The Crystal Structure of Wild Type Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023032, PDB code: 8dqs:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the The Crystal Structure of Wild Type Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023032


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of The Crystal Structure of Wild Type Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023032 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn201 b:80.5 occ:1.00 O15 A:T8I203 1.9 85.0 1.0 O A:ILE120 2.1 100.2 1.0 OD2 A:ASP108 2.1 85.4 1.0 NE2 A:HIS41 2.3 76.0 1.0 OE2 A:GLU119 2.4 92.1 1.0 O13 A:T8I203 2.5 94.3 1.0 C14 A:T8I203 2.6 89.6 1.0 C12 A:T8I203 2.9 93.5 1.0 CG A:ASP108 3.0 95.7 1.0 CE1 A:HIS41 3.0 80.6 1.0 OD1 A:ASP108 3.2 72.0 1.0 CD A:GLU119 3.2 93.8 1.0 C A:ILE120 3.2 86.2 1.0 CD2 A:HIS41 3.4 87.3 1.0 OE1 A:GLU119 3.6 102.5 1.0 N A:ILE120 3.6 80.1 1.0 MN A:MN202 3.8 92.4 1.0 CA A:ILE120 3.9 74.5 1.0 N16 A:T8I203 4.0 100.8 1.0 ND1 A:HIS41 4.2 70.3 1.0 CB A:ILE120 4.3 69.3 1.0 N A:GLY121 4.3 90.5 1.0 CG A:GLU119 4.4 83.7 1.0 C11 A:T8I203 4.4 100.7 1.0 CG A:HIS41 4.4 60.6 1.0 CB A:ASP108 4.4 80.7 1.0 C A:GLU119 4.5 78.5 1.0 O A:HOH302 4.5 85.5 1.0 CA A:GLY121 4.7 81.2 1.0 CE A:LYS134 4.7 112.1 1.0 CA A:GLU119 4.8 83.5 1.0 O A:HOH301 5.0 121.1 1.0 OE1 A:GLU80 5.0 102.7 1.0

Manganese binding site 2 out of 2 in the The Crystal Structure of Wild Type Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023032


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of The Crystal Structure of Wild Type Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023032 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn202 b:92.4 occ:1.00 O13 A:T8I203 2.0 94.3 1.0 OE1 A:GLU80 2.1 102.7 1.0 OD1 A:ASP108 2.2 72.0 1.0 O10 A:T8I203 2.2 98.5 1.0 C12 A:T8I203 3.0 93.5 1.0 C09 A:T8I203 3.1 96.2 1.0 O A:HOH301 3.3 121.1 1.0 CD A:GLU80 3.3 92.2 1.0 CG A:ASP108 3.3 95.7 1.0 C11 A:T8I203 3.4 100.7 1.0 O A:PRO107 3.7 85.2 1.0 O A:LEU106 3.8 89.0 1.0 MN A:MN201 3.8 80.5 1.0 OD2 A:ASP108 3.9 85.4 1.0 C A:PRO107 4.0 91.9 1.0 CG A:GLU80 4.1 72.4 1.0 OE2 A:GLU80 4.2 102.2 1.0 CE1 A:HIS41 4.2 80.6 1.0 OE1 A:GLU119 4.3 102.5 1.0 C14 A:T8I203 4.3 89.6 1.0 N A:ASP108 4.3 79.0 1.0 CA A:ASP108 4.4 76.7 1.0 N08 A:T8I203 4.4 115.8 1.0 CB A:ASP108 4.4 80.7 1.0 CB A:GLU80 4.5 66.1 1.0 O A:HOH313 4.6 107.5 1.0 O15 A:T8I203 4.7 85.0 1.0 OE2 A:GLU119 4.7 92.1 1.0 NE2 A:HIS41 4.7 76.0 1.0 CA A:PRO107 4.7 73.5 1.0 C A:LEU106 4.7 89.4 1.0 N18 A:T8I203 4.8 111.8 1.0 CD A:GLU119 4.9 93.8 1.0

M.G.Cuypers, J.P.Slavish, Z.Rankovic, S.W.White. The Crystal Structure of Wild Type Pa Endonuclease (2009/H1N1/California) in Complex with Compound SJ001023032 To Be Published.